BxCyNz monolayers with full coverage of fluorine: A study of their structural, electronic and optical properties

We have investigated, using first-principles DFT calculations, the structural, electronic, and optical properties of fully fluorinated BxCyNz monolayers. The fluorinated hybrid sheets are derived from BN monolayers with a C nanodomain and from graphene monolayers with a BxNx nanodomain. The former o...

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Published inDiamond and related materials Vol. 137; p. 110146
Main Authors Guedes, Jemima P., Azevedo, Sérgio, Gonçalves, Juliana A., Medeiros, Susane Eterna Leite, Pontes, J.M.
Format Journal Article
LanguageEnglish
Published Elsevier B.V 01.08.2023
Subjects
Bader charge analysis
BxCyNz
Electronic mobility
Fluorine adsorption
Optical properties
BxCyNz
Electronic mobility
Bader charge analysis
Optical properties
Fluorine adsorption
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Abstract We have investigated, using first-principles DFT calculations, the structural, electronic, and optical properties of fully fluorinated BxCyNz monolayers. The fluorinated hybrid sheets are derived from BN monolayers with a C nanodomain and from graphene monolayers with a BxNx nanodomain. The former ones display considerably stronger fluorine chemical adsorption. Phonon scattering spectrum shows that even after the deformation of the monolayers, due to the fluorination process, the structures remained mechanically stable. Ab-initio molecular dynamics (AIMD) simulations suggest the stability of fluorinated BxCyNz hybrid monolayers at high temperatures. The band structures of fluorinated hybrid sheets show that they are direct gap semiconductors with similar band gaps. Effective mass of both electron and hole presents isotropic behavior. The graphene monolayers with a BxNx nanodomain show peaks with greater intensity in the visible region, unlike from BN monolayers with a C nanodomain. The size of the nanodomain have influence in the absorption spectrum. [Display omitted] •The reactions between the BxCyNz sheets and F2 molecules are exothermic.•After the fluorination process the structures remained mechanically stable.•The results suggest stability of fluorinated BxCyNz monolayers at high temperatures.•Effective mass of both electron and hole presents isotropic behavior.•The size of the nanodomain has influence in the absorption spectrum.
AbstractList We have investigated, using first-principles DFT calculations, the structural, electronic, and optical properties of fully fluorinated BxCyNz monolayers. The fluorinated hybrid sheets are derived from BN monolayers with a C nanodomain and from graphene monolayers with a BxNx nanodomain. The former ones display considerably stronger fluorine chemical adsorption. Phonon scattering spectrum shows that even after the deformation of the monolayers, due to the fluorination process, the structures remained mechanically stable. Ab-initio molecular dynamics (AIMD) simulations suggest the stability of fluorinated BxCyNz hybrid monolayers at high temperatures. The band structures of fluorinated hybrid sheets show that they are direct gap semiconductors with similar band gaps. Effective mass of both electron and hole presents isotropic behavior. The graphene monolayers with a BxNx nanodomain show peaks with greater intensity in the visible region, unlike from BN monolayers with a C nanodomain. The size of the nanodomain have influence in the absorption spectrum. [Display omitted] •The reactions between the BxCyNz sheets and F2 molecules are exothermic.•After the fluorination process the structures remained mechanically stable.•The results suggest stability of fluorinated BxCyNz monolayers at high temperatures.•Effective mass of both electron and hole presents isotropic behavior.•The size of the nanodomain has influence in the absorption spectrum.
ArticleNumber 110146
Author Gonçalves, Juliana A.
Guedes, Jemima P.
Medeiros, Susane Eterna Leite
Azevedo, Sérgio
Pontes, J.M.
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  fullname: Guedes, Jemima P.
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  organization: Centro de Ciência e Tecnologia em Energia e Sustentabilidade, Universidade Federal do Recôncavo da Bahia, 44042-280 Feira de Santana, Bahia, Brazil
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  givenname: Juliana A.
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  fullname: Gonçalves, Juliana A.
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  givenname: J.M.
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  organization: Departamento de Fı́sica, CCEN, Universidade Federal da Paraı́ba, Caixa Postal 5008, João Pessoa, Paraíba, Brazil
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Cites_doi 10.1103/PhysRevB.95.035407
10.1016/j.diamond.2016.05.005
10.1126/sciadv.1700842
10.1002/(SICI)1097-461X(1997)65:5<453::AID-QUA9>3.0.CO;2-V
10.1016/j.tsf.2020.138484
10.1021/acsomega.0c01676
10.1140/epjb/s10051-020-00012-8
10.1016/j.carbon.2016.03.013
10.1021/jp3053604
10.1126/science.1102896
10.1038/s41598-019-39009-4
10.1039/C8NR00697K
10.1103/PhysRevB.75.153401
10.1021/jp063257d
10.1021/nl300346j
10.1109/TED.2021.3058034
10.1186/s11671-018-2780-2
10.1016/j.commatsci.2005.04.010
10.1021/acs.chemmater.9b04207
10.1016/j.ijhydene.2016.08.062
10.3390/nano9020152
10.1021/ct900388x
10.1021/acs.chemmater.1c00081
10.1039/C6CP08730B
10.1016/j.matpr.2020.12.684
10.1016/j.ssc.2018.03.004
10.1016/j.diamond.2015.07.008
10.1039/C8CP03028F
10.1038/nmat2746
10.1103/PhysRevLett.77.3865
10.1016/j.ssc.2017.01.025
10.1016/j.physb.2019.07.017
10.1103/PhysRev.136.B864
10.1002/pssb.201800554
10.1021/acsami.9b06511
10.1038/s41598-022-13457-x
10.1103/PhysRevB.43.1993
10.1016/j.jcis.2022.12.050
10.1021/nl101437p
10.1016/j.jssc.2016.09.012
10.3866/PKU.WHXB201802051
10.1016/j.jallcom.2017.03.006
10.1021/acsomega.8b00847
10.1038/nmat2711
10.1039/c2nr11728b
10.1016/j.ceramint.2021.07.256
10.3390/inorganics8040029
10.3390/catal11091072
10.1063/1.4730392
10.1021/acsami.8b02317
10.3390/nano8090716
10.1002/adma.201004099
10.1103/RevModPhys.84.945
10.1021/nl400559s
10.1155/2012/237689
10.1021/acs.inorgchem.8b01517
10.1016/bs.semsem.2016.04.004
10.1103/PhysRevB.94.035412
10.1039/D0QI00700E
10.1039/C5TA05002B
10.1021/cm950471y
10.1002/asia.202100506
10.1103/PhysRev.140.A1133
10.1088/0953-8984/14/11/302
10.1063/1.2903702
10.1038/srep39624
10.1142/S1793292019300019
10.1021/acs.nanolett.7b04752
10.1016/j.commatsci.2014.09.018
10.1002/chem.200902478
10.1016/j.ceramint.2019.06.164
10.1103/PhysRevB.81.085442
10.1021/jp204573z
10.1002/anie.201308294
10.3390/nano10112226
10.1021/acs.langmuir.9b03445
10.1021/acsomega.8b03454
10.1021/jp303279r
10.1016/j.materresbull.2023.112185
10.1016/j.cplett.2019.136940
10.1103/PhysRevLett.48.1425
10.1140/epjb/e2015-60493-6
10.1016/j.tsf.2013.11.093
10.1038/nphoton.2009.167
10.1039/c3cp44460k
10.1016/j.scriptamat.2015.07.021
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Keywords BxCyNz
Electronic mobility
Bader charge analysis
Optical properties
Fluorine adsorption
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References Ye, Geng, Zheng (bb0455) 2018; 13
Nayak, Parida (bb0130) 2021; 16
Bevilacqua, Kohler, Azevedo, Baierle (bb0465) 2017; 19
Watanabe, Taniguchi, Niiyama, Miya, Taniguchi (bb0480) 2009; 3
Nayak, Swain, Parida (bb0095) 2019; 11
Guedes, Mota, Azevedo, de Castilho (bb0395) 2015; 88
Zang, Wang, Han, Li, Wu (bb0020) 2019; 14
Silva, Azevedo, Kaschny (bb0385) 2021; 94
Jalilian, Safari (bb0230) 2016; 66
Perdew, Burke, Ernzerhof (bb0340) 1996; 77
Zhao, Cabrera, Xia, Chen (bb0265) 2016; 104
Park, Wadehra, Wilkins, Castro Neto (bb0225) 2012; 100
Ren, Xia, Li, Chen, Wang, Wang, Chen, Zhang, Sun (bb0005) 2018; 20
Jamróz, Majewski (bb0070) 2019; 256
Wang, Ma, Jiang, Shao, Wu, Hao (bb0205) 2018; 10
Peng, Tao, Zhen, Yu, Wang, Su, Zhu, Zou, Chen (bb0245) 2021; 68
Hohenberg, Kohn (bb0320) 1964; 136
Kumar, Malik, Sharma, Chandra, Mulik (bb0420) 2021; 47
Novoselov, Geim, Morozov, Jiang, Zhang, Dubonos, Grigorieva, Firsov (bb0035) 2004; 306
Guedes, Azevedo, Kaschny (bb0300) 2020; 739
Mir, Yadav, Singh (bb0015) 2020; 5
Togo, Tanaka (bb0430) 2015; 108
Xi, Nakamura, Zhao, Wang, Shuai (bb0460) 2018; 34
Kohn, Sham (bb0325) 1965; 140
Anurag, Kumar (bb0355) 2021; 44
Radhakrishnan, Das, Samanta, De los Reyes, Deng, Alemany, Weldeghiorghis, Khabashesku, Kochat, Jin, Sudeep, Martí, Chu, Roy, Tiwary, Singh, Ajayan (bb0290) 2017; 3
Bulat, Burgess, Matis, Baldwin, Macaveiu, Murray, Politzer (bb0400) 2012; 116
Nayak, Parida (bb0125) 2018; 3
Mir, Yadav, Singh (bb0210) 2019; 4
Barbosa, Baierle (bb0375) 2014; 551
Wang, Ma, Jiang, Shao, Wu, Hao (bb0025) 2018; 10
Nayak, Mohapatra, Parida (bb0110) 2015; 3
Herrera-Reinoza, dos Santos, de Lima, Landers, de Siervo (bb0065) 2021; 33
Soler, Artacho, Gale, Garcia, Junquera, Ordejón, Sánchez-Portal (bb0335) 2002; 14
Sofo, Chaudhari, Barber (bb0305) 2007; 75
Ci, Song, Jin, Jariwala, Wu, Li, Srivastava, Wang, Storr, Balicas, Liu, Ajayan (bb0060) 2010; 9
Liu, Hou, Hu, Yang, Zhu (bb0270) 2012; 116
Henkelman, Arnaldsson, Jonsson (bb0310) 2006; 36
Montes, Schwingenschlogl (bb0445) 2016; 94
Wang, Qin, Wang, Hui (bb0380) 2015; 97
Bokai, Tarasov, Shevelev, Vilkov, Makarova, Marchenko, Petukhov, Muntwiler, Fedorov, Voroshnin, Yashina, Laubschat, Vyalikh, Usachov (bb0010) 2020; 32
Zhou, Zhao, Chen, Schleyer (bb0390) 2006; 110
Kim, Jang, Jeong, Lee, Kang, Shin (bb0050) 2013; 13
Ortiz, Pochat-Bohatier, Cambedouzou, Bechelany, Miele (bb0425) 2018; 8
Lee, Kim, Hembram, Kim, Min, Park, Lee, Moon, Lee, Lee, John (bb0170) 2016; 6
Rubio (bb0190) 2010; 9
Raidongia, Nag, Hembram, Waghmare, Datta, Rao (bb0220) 2010; 16
Chemistry of phosphorene (bb0090) 2020; 8
Nayak, Parida (bb0140) 2023; 162
Pacile, Meyer, Girit, Zettl (bb0475) 2008; 92
Bader (bb0315) 1990
Nayak, Parida (bb0100) 2019; 9
D’Souza, Mukherjee, Saha-Dasgupta (bb0175) 2017; 708
Grimvall, Magyari-Kope, Ozolins, Persson (bb0435) 2012; 84
Yadav, Mir, Singh (bb0450) 2019; 571
Delavari, Jafari (bb0370) 2018; 275
Zhou, Wang, Sun, Jena (bb0160) 2010; 81
Amaro-Gahete (bb0415) 2019; 9
Mortazavi, Novikov, Podryabinkin, Roche, Rabczuk, Shapeev, Zhuang (bb0440) 2020; 10
Guilhon, Marques, Teles, Bechstedt (bb0080) 2017; 95
Lee, Suk, Chou, Lee, Hao, Wu, Piner, Akinwande, Kim, Ruoff (bb0275) 2012; 12
Nayak, Parida (bb0150) 2021; 11
Tang, Yu, Liu (bb0410) 2013; 15
Robinson, Burgess, Junkermeier, Badescu, Reinecke, Perkins, Zalalutdniov, Baldwin, Culbertson, Sheehan, Snow (bb0280) 2010; 10
Leite, Azevedo, Lima (bb0470) 2017; 253
Nehate, Saikumar, Prakash, Sundaram (bb0200) 2020; 8
Nayak, Pradhan, Parida (bb0120) 2018; 57
Ahmad, Batisse, Chen, Dubois (bb0260) 2021; 7
Shiraishi, Chishiro, Tanaka, Hirai (bb0215) 2020; 36
Ci, Song, Jin, Jariwala, Wu, Li, Srivastava, Wang, Storr, Balicas, Liu, Ajayan (bb0185) 2010; 9
Troullier, Martins (bb0345) 1991; 43
Fan, Shen, Liu, Kuo (bb0195) 2012; 4
Chand, Ramalingam, Neethirajan. (bb0030) 2018; 10
Sur (bb0155) 2012; 2012
Kleinman, Bylander (bb0350) 1982; 48
Chabi, Kadel (bb0085) 2020; 10
Yu, Cardona (bb0365) 2010
Zhou, Wang, Sun, Jena (bb0295) 2010; 81
Nayak, Parida (bb0135) 2022; 12
Sánchez-Portal, Ordejon, Artacho, Soler (bb0330) 1997; 65
Bokai, Tarasov, Shevelev, Vilkov, Makarova, Marchenko, Petukhov, Muntwiler, Fedorov, Voroshnin, Yashina, Laubschat, Vyalikh, Usachov (bb0075) 2020; 32
Li, Du, Zhang, Gao, Tian, Zhang, Dai (bb0250) 2021; 718
Lee, Park, Sim, Jo, Kim, Hong, Cho (bb0040) 2011; 23
Bhimanapati, Glavin, Robinson (bb0165) 2016; 95
Ahmad, Liang, Abbas, Ali, Iqbal, Farid, Abbas, Farooq (bb0240) 2019; 45
Beiranvand, Valedbagi (bb0235) 2015; 58
Cun, Hemmi, Miniussi, Bernard, Probst, Liu, Alexander, Kleibert, Mette, Weinl, Schreck, Osterwalder, Radenovic, Greber (bb0055) 2018; 18
Nayak, Parida (bb0115) 2016; 41
Jiao, Hu, Peng, Luo, Li, Chen (bb0360) 2016; 244
Nayak, Parida (bb0105) 2020; 7
Tiwari, Sahoo, Wang, Huczko (bb0045) 2020; 5
Kawaguchi, Kawashima, Nakajima (bb0180) 1996; 8
Du, Li, Wang, Wu, Hao, Zhao (bb0405) 2014; 53
Yang, Chen, Zhou, Qiu, Hu, Yu, Chu, Sun, Sun (bb0285) 2011; 115
Nayak, Das, Parida (bb0145) 2023; 634
Chen, Li, Yu, Zhou, Chen (bb0485) 2009; 5
Silva, Azevedo, Kaschny (bb0255) 2021; 94
Rubio (10.1016/j.diamond.2023.110146_bb0190) 2010; 9
Wang (10.1016/j.diamond.2023.110146_bb0205) 2018; 10
Mir (10.1016/j.diamond.2023.110146_bb0210) 2019; 4
Watanabe (10.1016/j.diamond.2023.110146_bb0480) 2009; 3
Ortiz (10.1016/j.diamond.2023.110146_bb0425) 2018; 8
Mir (10.1016/j.diamond.2023.110146_bb0015) 2020; 5
Yadav (10.1016/j.diamond.2023.110146_bb0450) 2019; 571
Leite (10.1016/j.diamond.2023.110146_bb0470) 2017; 253
Kim (10.1016/j.diamond.2023.110146_bb0050) 2013; 13
Zhou (10.1016/j.diamond.2023.110146_bb0160) 2010; 81
Robinson (10.1016/j.diamond.2023.110146_bb0280) 2010; 10
Barbosa (10.1016/j.diamond.2023.110146_bb0375) 2014; 551
Nayak (10.1016/j.diamond.2023.110146_bb0105) 2020; 7
Grimvall (10.1016/j.diamond.2023.110146_bb0435) 2012; 84
Du (10.1016/j.diamond.2023.110146_bb0405) 2014; 53
Lee (10.1016/j.diamond.2023.110146_bb0275) 2012; 12
Nayak (10.1016/j.diamond.2023.110146_bb0130) 2021; 16
Nayak (10.1016/j.diamond.2023.110146_bb0140) 2023; 162
Ci (10.1016/j.diamond.2023.110146_bb0060) 2010; 9
Bulat (10.1016/j.diamond.2023.110146_bb0400) 2012; 116
Nayak (10.1016/j.diamond.2023.110146_bb0115) 2016; 41
Cun (10.1016/j.diamond.2023.110146_bb0055) 2018; 18
Soler (10.1016/j.diamond.2023.110146_bb0335) 2002; 14
Lee (10.1016/j.diamond.2023.110146_bb0040) 2011; 23
Nayak (10.1016/j.diamond.2023.110146_bb0100) 2019; 9
Nayak (10.1016/j.diamond.2023.110146_bb0125) 2018; 3
Henkelman (10.1016/j.diamond.2023.110146_bb0310) 2006; 36
Peng (10.1016/j.diamond.2023.110146_bb0245) 2021; 68
Sofo (10.1016/j.diamond.2023.110146_bb0305) 2007; 75
Ye (10.1016/j.diamond.2023.110146_bb0455) 2018; 13
Hohenberg (10.1016/j.diamond.2023.110146_bb0320) 1964; 136
Nayak (10.1016/j.diamond.2023.110146_bb0120) 2018; 57
Park (10.1016/j.diamond.2023.110146_bb0225) 2012; 100
Shiraishi (10.1016/j.diamond.2023.110146_bb0215) 2020; 36
Jiao (10.1016/j.diamond.2023.110146_bb0360) 2016; 244
Yang (10.1016/j.diamond.2023.110146_bb0285) 2011; 115
Herrera-Reinoza (10.1016/j.diamond.2023.110146_bb0065) 2021; 33
Nayak (10.1016/j.diamond.2023.110146_bb0110) 2015; 3
Wang (10.1016/j.diamond.2023.110146_bb0025) 2018; 10
Bokai (10.1016/j.diamond.2023.110146_bb0075) 2020; 32
Sur (10.1016/j.diamond.2023.110146_bb0155) 2012; 2012
Zhou (10.1016/j.diamond.2023.110146_bb0295) 2010; 81
Silva (10.1016/j.diamond.2023.110146_bb0385) 2021; 94
Zang (10.1016/j.diamond.2023.110146_bb0020) 2019; 14
Nehate (10.1016/j.diamond.2023.110146_bb0200) 2020; 8
Chand (10.1016/j.diamond.2023.110146_bb0030) 2018; 10
Chemistry of phosphorene (10.1016/j.diamond.2023.110146_bb0090) 2020; 8
Ahmad (10.1016/j.diamond.2023.110146_bb0240) 2019; 45
Radhakrishnan (10.1016/j.diamond.2023.110146_bb0290) 2017; 3
Bader (10.1016/j.diamond.2023.110146_bb0315) 1990
Mortazavi (10.1016/j.diamond.2023.110146_bb0440) 2020; 10
Sánchez-Portal (10.1016/j.diamond.2023.110146_bb0330) 1997; 65
Kleinman (10.1016/j.diamond.2023.110146_bb0350) 1982; 48
Bhimanapati (10.1016/j.diamond.2023.110146_bb0165) 2016; 95
Bevilacqua (10.1016/j.diamond.2023.110146_bb0465) 2017; 19
Nayak (10.1016/j.diamond.2023.110146_bb0150) 2021; 11
Chabi (10.1016/j.diamond.2023.110146_bb0085) 2020; 10
Ci (10.1016/j.diamond.2023.110146_bb0185) 2010; 9
Anurag (10.1016/j.diamond.2023.110146_bb0355) 2021; 44
Raidongia (10.1016/j.diamond.2023.110146_bb0220) 2010; 16
Beiranvand (10.1016/j.diamond.2023.110146_bb0235) 2015; 58
Tang (10.1016/j.diamond.2023.110146_bb0410) 2013; 15
Ren (10.1016/j.diamond.2023.110146_bb0005) 2018; 20
Fan (10.1016/j.diamond.2023.110146_bb0195) 2012; 4
Kohn (10.1016/j.diamond.2023.110146_bb0325) 1965; 140
Troullier (10.1016/j.diamond.2023.110146_bb0345) 1991; 43
Delavari (10.1016/j.diamond.2023.110146_bb0370) 2018; 275
Zhou (10.1016/j.diamond.2023.110146_bb0390) 2006; 110
Novoselov (10.1016/j.diamond.2023.110146_bb0035) 2004; 306
Pacile (10.1016/j.diamond.2023.110146_bb0475) 2008; 92
D’Souza (10.1016/j.diamond.2023.110146_bb0175) 2017; 708
Montes (10.1016/j.diamond.2023.110146_bb0445) 2016; 94
Chen (10.1016/j.diamond.2023.110146_bb0485) 2009; 5
Tiwari (10.1016/j.diamond.2023.110146_bb0045) 2020; 5
Silva (10.1016/j.diamond.2023.110146_bb0255) 2021; 94
Liu (10.1016/j.diamond.2023.110146_bb0270) 2012; 116
Zhao (10.1016/j.diamond.2023.110146_bb0265) 2016; 104
Wang (10.1016/j.diamond.2023.110146_bb0380) 2015; 97
Perdew (10.1016/j.diamond.2023.110146_bb0340) 1996; 77
Jamróz (10.1016/j.diamond.2023.110146_bb0070) 2019; 256
Kumar (10.1016/j.diamond.2023.110146_bb0420) 2021; 47
Bokai (10.1016/j.diamond.2023.110146_bb0010) 2020; 32
Ahmad (10.1016/j.diamond.2023.110146_bb0260) 2021; 7
Jalilian (10.1016/j.diamond.2023.110146_bb0230) 2016; 66
Guedes (10.1016/j.diamond.2023.110146_bb0395) 2015; 88
Yu (10.1016/j.diamond.2023.110146_bb0365) 2010
Togo (10.1016/j.diamond.2023.110146_bb0430) 2015; 108
Nayak (10.1016/j.diamond.2023.110146_bb0135) 2022; 12
Guedes (10.1016/j.diamond.2023.110146_bb0300) 2020; 739
Li (10.1016/j.diamond.2023.110146_bb0250) 2021; 718
Nayak (10.1016/j.diamond.2023.110146_bb0145) 2023; 634
Nayak (10.1016/j.diamond.2023.110146_bb0095) 2019; 11
Lee (10.1016/j.diamond.2023.110146_bb0170) 2016; 6
Kawaguchi (10.1016/j.diamond.2023.110146_bb0180) 1996; 8
Amaro-Gahete (10.1016/j.diamond.2023.110146_bb0415) 2019; 9
Guilhon (10.1016/j.diamond.2023.110146_bb0080) 2017; 95
Xi (10.1016/j.diamond.2023.110146_bb0460) 2018; 34
References_xml – volume: 32
  start-page: 1172
  year: 2020
  end-page: 1181
  ident: bb0010
  article-title: Hybrid h-BN−graphene monolayer with B−C boundaries on a lattice-matched surface
  publication-title: Chem. Mater.
  contributor:
    fullname: Usachov
– volume: 8
  start-page: 716
  year: 2018
  ident: bb0425
  article-title: Exfoliation of hexagonal boron nitride (h-BN) in liquide phase by ion intercalation
  publication-title: Nanomaterials
  contributor:
    fullname: Miele
– volume: 14
  start-page: 2745
  year: 2002
  end-page: 2779
  ident: bb0335
  article-title: The SIESTA method for ab initio order-N materials simulation
  publication-title: J. Phys. Condes. Matter
  contributor:
    fullname: Sánchez-Portal
– volume: 275
  start-page: 1
  year: 2018
  end-page: 7
  ident: bb0370
  article-title: Electronic and optical properties of hydrogenated silicon carbide nanosheets: a DFT study
  publication-title: Solid State Commun.
  contributor:
    fullname: Jafari
– volume: 5
  start-page: 14203
  year: 2020
  end-page: 14211
  ident: bb0015
  article-title: Recent advances in the carrier mobility of two-dimensional materials: a theoretical perspective
  publication-title: ACS Omega
  contributor:
    fullname: Singh
– volume: 16
  start-page: 149
  year: 2010
  end-page: 157
  ident: bb0220
  article-title: BCN: a graphene analogue with remarkable adsorptive properties
  publication-title: Chem. Eur. J.
  contributor:
    fullname: Rao
– volume: 65
  start-page: 453
  year: 1997
  end-page: 461
  ident: bb0330
  article-title: Density-functional method for very large systems with LCAO basis sets
  publication-title: Int. J. Quantum Chem.
  contributor:
    fullname: Soler
– volume: 244
  start-page: 120
  year: 2016
  end-page: 128
  ident: bb0360
  article-title: Electronic, elastic, and optical properties of monolayer BC2N
  publication-title: J. Solid State Chem.
  contributor:
    fullname: Chen
– volume: 7
  start-page: 20
  year: 2021
  ident: bb0260
  article-title: Preparation and applications of fluorinated graphenes
  publication-title: C
  contributor:
    fullname: Dubois
– volume: 32
  start-page: 1172
  year: 2020
  end-page: 1181
  ident: bb0075
  article-title: Hybrid h-BN−graphene monolayer with B−C boundaries on a lattice-matched surface
  publication-title: Chem. Mater.
  contributor:
    fullname: Usachov
– volume: 10
  start-page: 3001
  year: 2010
  end-page: 3005
  ident: bb0280
  article-title: Properties of fluorinated graphene films
  publication-title: Nano Lett.
  contributor:
    fullname: Snow
– year: 1990
  ident: bb0315
  article-title: Atoms in Molecules: A Quantum Theory
  contributor:
    fullname: Bader
– volume: 10
  start-page: 2226
  year: 2020
  ident: bb0085
  article-title: Two-dimensional silicon carbide: emerging direct band gap semiconductor
  publication-title: Nanomater.
  contributor:
    fullname: Kadel
– volume: 47
  start-page: 30985
  year: 2021
  end-page: 30992
  ident: bb0420
  article-title: Precursors controlled morphologies of nanocrystalline h-BN and its growth mechanism
  publication-title: Ceram. Int.
  contributor:
    fullname: Mulik
– volume: 9
  start-page: 430
  year: 2010
  end-page: 435
  ident: bb0060
  article-title: Atomic layers of hybridized boron nitride and graphene domains
  publication-title: Nat. Mater.
  contributor:
    fullname: Ajayan
– volume: 68
  start-page: 1
  year: 2021
  end-page: 8
  ident: bb0245
  article-title: Gas sensor based on semihydrogenated and semifluorinated h-BN for SF₆ decomposition components detection
  publication-title: IEEE Trans. Electron Devices
  contributor:
    fullname: Chen
– volume: 6
  start-page: 39624
  year: 2016
  ident: bb0170
  article-title: The nature of metastable AA′ graphite: low dimensional nano- and single-crystalline forms
  publication-title: Sci. Rep.
  contributor:
    fullname: John
– volume: 115
  start-page: 16844
  year: 2011
  end-page: 16848
  ident: bb0285
  article-title: Preferential and reversible fluorination of monolayer graphene
  publication-title: J. Phys. Chem. C
  contributor:
    fullname: Sun
– volume: 53
  start-page: 3645
  year: 2014
  end-page: 3649
  ident: bb0405
  article-title: One-step exfoliation and fluorination of boron nitride nanosheets and a study of their magnetic properties
  publication-title: Angew. Chem. Int. Ed.
  contributor:
    fullname: Zhao
– volume: 12
  start-page: 9264
  year: 2022
  ident: bb0135
  article-title: Superlative photoelectrochemical properties of 3D MgCr-LDH nanoparticles influencing towards photoinduced water splitting reactions
  publication-title: Sci. Rep.
  contributor:
    fullname: Parida
– volume: 20
  start-page: 23106
  year: 2018
  end-page: 23111
  ident: bb0005
  article-title: Non-phase-separated 2D B-C-N alloys via molecule-like carbon doping in 2D BN: atomic structures and optoelectronic properties
  publication-title: Phys. Chem. Chem. Phys.
  contributor:
    fullname: Sun
– volume: 104
  start-page: 56
  year: 2016
  end-page: 63
  ident: bb0265
  article-title: Single−sided fluorine–functionalized graphene: a metal–free electrocatalyst with high efficiency for oxygen reduction reaction
  publication-title: Carbon
  contributor:
    fullname: Chen
– volume: 571
  start-page: 291
  year: 2019
  end-page: 295
  ident: bb0450
  article-title: A computational study of structural, electronic and carrier mobility of boron and phosphorus/nitrogen co-doped graphene
  publication-title: Phys. B Condens. Matter
  contributor:
    fullname: Singh
– volume: 140
  start-page: A1133
  year: 1965
  end-page: A1138
  ident: bb0325
  article-title: Self-consistent equations including exchange and correlation effects
  publication-title: Phys. Rev. A
  contributor:
    fullname: Sham
– volume: 77
  start-page: 3865
  year: 1996
  ident: bb0340
  article-title: Generalized gradient approximation made simple
  publication-title: Phys. Rev. Lett.
  contributor:
    fullname: Ernzerhof
– volume: 116
  start-page: 8644
  year: 2012
  end-page: 8652
  ident: bb0400
  article-title: Hydrogenation and fluorination of graphene models: analysis via the average local ionization energy
  publication-title: J. Phys. Chem. A
  contributor:
    fullname: Politzer
– volume: 11
  start-page: 1072
  year: 2021
  ident: bb0150
  article-title: MgCr-LDH nanoplatelets as effective oxidation catalysts for visible light-triggered rhodamine B degradation
  publication-title: Catalysts
  contributor:
    fullname: Parida
– volume: 14
  start-page: 1930001
  year: 2019
  ident: bb0020
  article-title: Recent advances of 2D nanomaterials in the electrode materials of lithium-ion batteries
  publication-title: Nano
  contributor:
    fullname: Wu
– volume: 3
  year: 2017
  ident: bb0290
  article-title: Fluorinated h-BN as a magnetic semiconductor
  publication-title: Sci. Adv.
  contributor:
    fullname: Ajayan
– volume: 33
  start-page: 2871
  year: 2021
  end-page: 2882
  ident: bb0065
  article-title: Atomically precise bottom-up synthesis of h-BNC: graphene doped with h-BN nanoclusters
  publication-title: Chem. Mater.
  contributor:
    fullname: de Siervo
– volume: 7
  start-page: 3805
  year: 2020
  end-page: 3836
  ident: bb0105
  article-title: Superactive NiFe-LDH/graphene nanocomposites as competent catalysts for water splitting reactions
  publication-title: Inorg. Chem. Front.
  contributor:
    fullname: Parida
– volume: 4
  start-page: 3732
  year: 2019
  end-page: 3738
  ident: bb0210
  article-title: Boron–carbon–nitride sheet as a novel surface for biological applications: insights from Density Functional Theory
  publication-title: ACS Omega
  contributor:
    fullname: Singh
– volume: 8
  start-page: 1197
  year: 1996
  end-page: 1201
  ident: bb0180
  article-title: Syntheses and structures of new graphite-like materials of composition BCN(H) and BC
  publication-title: Chem. Mater.
  contributor:
    fullname: Nakajima
– volume: 84
  start-page: 945
  year: 2012
  end-page: 986
  ident: bb0435
  article-title: Lattice instabilities in metallic elements
  publication-title: Rev. Mod. Phys.
  contributor:
    fullname: Persson
– volume: 81
  year: 2010
  ident: bb0295
  article-title: Electronic and magnetic properties of a BN sheet decorated with hydrogen and fluorine
  publication-title: Phys. Rev. B
  contributor:
    fullname: Jena
– volume: 75
  year: 2007
  ident: bb0305
  article-title: Graphane: a two-dimensional hydrocarbon
  publication-title: Phys. Rev. B
  contributor:
    fullname: Barber
– volume: 94
  year: 2016
  ident: bb0445
  article-title: Nanotubes based on monolayer blue phosphorus
  publication-title: Phys. Rev. B
  contributor:
    fullname: Schwingenschlogl
– volume: 634
  start-page: 121
  year: 2023
  end-page: 137
  ident: bb0145
  article-title: Indulgent of the physiochemical features of MgCr-LDH nanosheets towards photodegradation process of methylene blue
  publication-title: J. Colloid Interface Sci.
  contributor:
    fullname: Parida
– volume: 100
  year: 2012
  ident: bb0225
  article-title: Magnetic states and optical properties of single-layer carbon-doped hexagonal boron nitride
  publication-title: Appl. Phys. Lett.
  contributor:
    fullname: Castro Neto
– volume: 708
  start-page: 437
  year: 2017
  end-page: 443
  ident: bb0175
  article-title: Influence of interface geometry on phase stability and bandgap engineering in boron nitride substituted graphene: a combined first-principles and Monte Carlo study
  publication-title: J. Alloys Compd.
  contributor:
    fullname: Saha-Dasgupta
– volume: 43
  start-page: 1993
  year: 1991
  ident: bb0345
  publication-title: Phys. Rev. B
  contributor:
    fullname: Martins
– volume: 13
  start-page: 1834
  year: 2013
  end-page: 1839
  ident: bb0050
  article-title: Growth of high-crystalline, single-layer hexagonal boron nitride on recyclable platinum foil
  publication-title: Nano Lett.
  contributor:
    fullname: Shin
– volume: 95
  year: 2017
  ident: bb0080
  article-title: Optical absorbance and band-gap engineering of (BN)
  publication-title: Phys. Rev. B
  contributor:
    fullname: Bechstedt
– volume: 97
  start-page: 14
  year: 2015
  end-page: 19
  ident: bb0380
  article-title: Fluorine adsorption on the graphene films: from metal to insulator
  publication-title: Comput. Mater. Sci.
  contributor:
    fullname: Hui
– volume: 45
  start-page: 19173
  year: 2019
  end-page: 19181
  ident: bb0240
  article-title: A novel mechano-chemical synthesis route for fluorination of hexagonal boron nitride nanosheets
  publication-title: Ceram. Int.
  contributor:
    fullname: Farooq
– volume: 116
  start-page: 18193
  year: 2012
  end-page: 18201
  ident: bb0270
  article-title: Electronic and magnetic properties of fluorinated graphene with different coverage of fluorine
  publication-title: J. Phys. Chem. C
  contributor:
    fullname: Zhu
– volume: 10
  start-page: 19588
  year: 2018
  ident: bb0205
  article-title: Band gap-tunable porous borocarbonitride nanosheets for high energy-density supercapacitors
  publication-title: ACS Appl. Mater. Interfaces
  contributor:
    fullname: Hao
– volume: 3
  start-page: 7324
  year: 2018
  end-page: 7343
  ident: bb0125
  article-title: Dynamics of charge-transfer behavior in a plasmon-induced quasi-type-II p−n/n−n dual heterojunction in Ag@Ag
  publication-title: Omega
  contributor:
    fullname: Parida
– volume: 16
  start-page: 2211
  year: 2021
  end-page: 2248
  ident: bb0130
  article-title: Recent progress in LDH@graphene and analogous heterostructure for highly active and stable photocatalytic and photoelectrochemical water splitting
  publication-title: Chem. Asian J.
  contributor:
    fullname: Parida
– volume: 256
  start-page: 1800554
  year: 2019
  ident: bb0070
  article-title: Morphology, ordering, stability, and electronic structure of carbon-doped hexagonal boron nitride
  publication-title: Phys. Status Solidi B
  contributor:
    fullname: Majewski
– volume: 162
  year: 2023
  ident: bb0140
  article-title: Plethora of preparatory features on single layered double hydroxide towards energy conversion process
  publication-title: Mater. Res. Bull.
  contributor:
    fullname: Parida
– volume: 2012
  start-page: 1
  year: 2012
  end-page: 12
  ident: bb0155
  article-title: Graphene: a rising star on the horizon of materials science
  publication-title: Int. J. Electrochem. Sci.
  contributor:
    fullname: Sur
– volume: 19
  start-page: 5629
  year: 2017
  end-page: 5636
  ident: bb0465
  article-title: Stability, and optical and electronic properties of ultrathin h-BNC
  publication-title: Phys. Chem. Chem. Phys.
  contributor:
    fullname: Baierle
– volume: 57
  start-page: 8646
  year: 2018
  end-page: 8661
  ident: bb0120
  article-title: Topotactic transformation of solvated MgCr-LDH Nanosheets to highly efficient porous MgO/MgCr
  publication-title: Inorg. Chem.
  contributor:
    fullname: Parida
– volume: 11
  start-page: 20923
  year: 2019
  end-page: 20942
  ident: bb0095
  article-title: Enhanced photocatalytic activities of RhB degradation and H
  publication-title: ACS Appl. Mater. Interfaces
  contributor:
    fullname: Parida
– volume: 81
  year: 2010
  ident: bb0160
  article-title: Electronic and magnetic properties of a BN sheet decorated with hydrogen and fluorine
  publication-title: Phys. Rev. B
  contributor:
    fullname: Jena
– volume: 10
  year: 2020
  ident: bb0440
  article-title: Exploring phononic properties of two-dimensional materials using machine learning interatomic potentials
  publication-title: Appl. Mater. Today
  contributor:
    fullname: Zhuang
– volume: 36
  start-page: 354
  year: 2006
  end-page: 360
  ident: bb0310
  article-title: A fast and robust algorithm for Bader decomposition of charge density
  publication-title: Comput. Mater. Sci.
  contributor:
    fullname: Jonsson
– volume: 5
  start-page: 10
  year: 2020
  end-page: 29
  ident: bb0045
  article-title: Graphene research and their outputs: status and prospect
  publication-title: J. Sci: Adv. Mater. Devices
  contributor:
    fullname: Huczko
– volume: 58
  start-page: 190
  year: 2015
  end-page: 195
  ident: bb0235
  article-title: Electronic and optical properties of h-BN nanosheet: a first principles calculation
  publication-title: Diam. Relat. Mater.
  contributor:
    fullname: Valedbagi
– volume: 9
  start-page: 379
  year: 2010
  end-page: 380
  ident: bb0190
  article-title: Hybridized graphene: nanoscale patchworks
  publication-title: Nat. Mater.
  contributor:
    fullname: Rubio
– volume: 88
  start-page: 236
  year: 2015
  ident: bb0395
  article-title: Structure, energetic stability and tunable electronic properties of B
  publication-title: Eur. Phys. J. B
  contributor:
    fullname: de Castilho
– volume: 48
  start-page: 1425
  year: 1982
  ident: bb0350
  publication-title: Phys. Rev. Lett.
  contributor:
    fullname: Bylander
– volume: 8
  year: 2020
  ident: bb0200
  article-title: A review of boron carbon nitride thin films and progress in nanomaterials
  publication-title: Mater. Today Adv.
  contributor:
    fullname: Sundaram
– volume: 108
  start-page: 1
  year: 2015
  end-page: 5
  ident: bb0430
  article-title: First principles phonon calculations in materials science
  publication-title: Scr. Mater.
  contributor:
    fullname: Tanaka
– volume: 9
  start-page: 430
  year: 2010
  end-page: 435
  ident: bb0185
  article-title: Atomic layers of hybridized boron nitride and graphene domains
  publication-title: Nat. Mater.
  contributor:
    fullname: Ajayan
– volume: 739
  year: 2020
  ident: bb0300
  article-title: Study of the functionalization of a hybrid B
  publication-title: Chem. Phys. Lett.
  contributor:
    fullname: Kaschny
– volume: 10
  start-page: 19588
  year: 2018
  end-page: 19597
  ident: bb0025
  article-title: Band gap-tunable porous borocarbonitride nanosheets for high energy-density supercapacitors
  publication-title: ACS Appl. Mater. Interfaces
  contributor:
    fullname: Hao
– volume: 41
  start-page: 21166
  year: 2016
  end-page: 21180
  ident: bb0115
  article-title: Nanostructured CeO
  publication-title: Int. J. Hydrog. Energy
  contributor:
    fullname: Parida
– volume: 44
  start-page: 2695
  year: 2021
  end-page: 2699
  ident: bb0355
  article-title: Synthesis of graphene through electrochemical exfoliation technique in aqueous medium
  publication-title: Mater. Today: Proc.
  contributor:
    fullname: Kumar
– volume: 94
  start-page: 2
  year: 2021
  ident: bb0255
  article-title: Structural and electronic properties of fluorinated boron nitride monolayers
  publication-title: Eur. Phys. J. B
  contributor:
    fullname: Kaschny
– volume: 9
  start-page: 152
  year: 2019
  ident: bb0415
  article-title: A comparative study of particle size distribution of graphene nanosheets synthesized by an ultrasound-assisted method
  publication-title: Nanomaterials
  contributor:
    fullname: Amaro-Gahete
– volume: 3
  start-page: 591
  year: 2009
  end-page: 594
  ident: bb0480
  article-title: Far-ultraviolet plane-emission handheld device based on hexagonal boron nitride
  publication-title: Nat. Photonics
  contributor:
    fullname: Taniguchi
– volume: 10
  start-page: 8217
  year: 2018
  end-page: 8225
  ident: bb0030
  article-title: A 2D transition-metal dichalcogenide MoS
  publication-title: Nanoscale
  contributor:
    fullname: Neethirajan.
– volume: 15
  start-page: 5067
  year: 2013
  end-page: 5077
  ident: bb0410
  article-title: Tunable doping and band gap of graphene on functionalized hexagonal boron nitride with hydrogen and fluorine
  publication-title: Phys. Chem. Chem. Phys.
  contributor:
    fullname: Liu
– volume: 3
  start-page: 18622
  year: 2015
  end-page: 18635
  ident: bb0110
  article-title: Visible light-driven novel g-C
  publication-title: J. Mater. Chem. A
  contributor:
    fullname: Parida
– volume: 23
  start-page: 1752
  year: 2011
  end-page: 1756
  ident: bb0040
  article-title: Transparent flexible organic transistors based on monolayer graphene electrodes on plastic
  publication-title: Adv. Mater.
  contributor:
    fullname: Cho
– volume: 34
  start-page: 961
  year: 2018
  end-page: 976
  ident: bb0460
  article-title: Theoretical studies on the deformation potential, electron-phonon coupling, and carrier transports of layered systems
  publication-title: Acta Phys. -Chim. Sin.
  contributor:
    fullname: Shuai
– volume: 718
  year: 2021
  ident: bb0250
  article-title: The effects of fluorination and hydrogenation on the physical properties of two-dimensional (111)-oriented cubic boron nitride nanosheets
  publication-title: Thin Solid Films
  contributor:
    fullname: Dai
– volume: 306
  start-page: 666
  year: 2004
  end-page: 669
  ident: bb0035
  article-title: Electric field effect in atomically thin carbon films
  publication-title: Science
  contributor:
    fullname: Firsov
– volume: 4
  start-page: 2157
  year: 2012
  end-page: 2165
  ident: bb0195
  article-title: Band gap opening of graphene by doping small boron nitride domains
  publication-title: Nanoscale
  contributor:
    fullname: Kuo
– volume: 18
  start-page: 1205
  year: 2018
  end-page: 1212
  ident: bb0055
  article-title: Centimeter-sized single-orientation monolayer h-BN with or without nanovoids
  publication-title: Nano Lett.
  contributor:
    fullname: Greber
– volume: 9
  start-page: 2458
  year: 2019
  ident: bb0100
  article-title: Deciphering Z-scheme charge transfer dynamics in heterostructure NiFe-LDH/N-rGO/g-C
  publication-title: Sci. Rep.
  contributor:
    fullname: Parida
– volume: 36
  start-page: 734
  year: 2020
  end-page: 741
  ident: bb0215
  article-title: Photocatalytic dinitrogen reduction with water on boron-doped carbon nitride loaded with nickel phosphide particles
  publication-title: Langmuir
  contributor:
    fullname: Hirai
– volume: 5
  start-page: 3088
  year: 2009
  end-page: 3095
  ident: bb0485
  article-title: Electronic structure and reactivity of boron nitride nanoribbons with stone-wales defects
  publication-title: J. Chem. Theory Comput.
  contributor:
    fullname: Chen
– volume: 95
  start-page: 101
  year: 2016
  end-page: 147
  ident: bb0165
  article-title: 2D boron nitride: synthesis and applications
  publication-title: Semicond. Semimet.
  contributor:
    fullname: Robinson
– volume: 92
  year: 2008
  ident: bb0475
  article-title: The two-dimensional phase of boron nitride: few-atomic-layer sheets and suspended membranes
  publication-title: Appl. Phys. Lett.
  contributor:
    fullname: Zettl
– volume: 13
  start-page: 376
  year: 2018
  ident: bb0455
  article-title: Theoretical study on carrier mobility of hydrogenated graphene/hexagonal boron-nitride heterobilayer
  publication-title: Nanoscale Res. Lett.
  contributor:
    fullname: Zheng
– volume: 551
  start-page: 136
  year: 2014
  end-page: 141
  ident: bb0375
  article-title: Fluorination of BCN structures: a first principles study
  publication-title: Thin Solid Films
  contributor:
    fullname: Baierle
– volume: 12
  start-page: 2374
  year: 2012
  end-page: 2378
  ident: bb0275
  article-title: Selective-area fluorination of graphene with fluoropolymer and laser irradiation
  publication-title: Nano Lett.
  contributor:
    fullname: Ruoff
– volume: 253
  start-page: 31
  year: 2017
  end-page: 36
  ident: bb0470
  article-title: Electronic and optical properties of BxNyCz monolayers with adsorption of hydrogen atoms
  publication-title: Solid State Commun.
  contributor:
    fullname: Lima
– volume: 94
  start-page: 2
  year: 2021
  ident: bb0385
  article-title: Structural and electronic properties of fluorinated boron nitride monolayers
  publication-title: Eur. Phys. J. B
  contributor:
    fullname: Kaschny
– volume: 8
  start-page: 29
  year: 2020
  ident: bb0090
  article-title: Synthesis, functionalization and biomedical applications in an update review
  publication-title: Inorganics
  contributor:
    fullname: Chemistry of phosphorene
– volume: 136
  start-page: B864
  year: 1964
  end-page: B871
  ident: bb0320
  article-title: Inhomogeneous electron gas
  publication-title: Phys. Rev. B
  contributor:
    fullname: Kohn
– volume: 66
  start-page: 163
  year: 2016
  end-page: 170
  ident: bb0230
  article-title: Tuning of the electronic and optical properties of single-layer boron nitride by strain and stress
  publication-title: Diam. Relat. Mater.
  contributor:
    fullname: Safari
– year: 2010
  ident: bb0365
  article-title: Fundamentals of Semiconductors: Physics and Materials Properties
  contributor:
    fullname: Cardona
– volume: 110
  start-page: 25678
  year: 2006
  end-page: 25685
  ident: bb0390
  article-title: Atomic and electronic structures of fluorinated BN nanotubes: computational study
  publication-title: J. Phys. Chem. B
  contributor:
    fullname: Schleyer
– volume: 95
  year: 2017
  ident: 10.1016/j.diamond.2023.110146_bb0080
  article-title: Optical absorbance and band-gap engineering of (BN)1−x(C2)x two-dimensional alloys: phase separation and composition fluctuation effects
  publication-title: Phys. Rev. B
  doi: 10.1103/PhysRevB.95.035407
  contributor:
    fullname: Guilhon
– volume: 66
  start-page: 163
  year: 2016
  ident: 10.1016/j.diamond.2023.110146_bb0230
  article-title: Tuning of the electronic and optical properties of single-layer boron nitride by strain and stress
  publication-title: Diam. Relat. Mater.
  doi: 10.1016/j.diamond.2016.05.005
  contributor:
    fullname: Jalilian
– volume: 3
  year: 2017
  ident: 10.1016/j.diamond.2023.110146_bb0290
  article-title: Fluorinated h-BN as a magnetic semiconductor
  publication-title: Sci. Adv.
  doi: 10.1126/sciadv.1700842
  contributor:
    fullname: Radhakrishnan
– volume: 65
  start-page: 453
  year: 1997
  ident: 10.1016/j.diamond.2023.110146_bb0330
  article-title: Density-functional method for very large systems with LCAO basis sets
  publication-title: Int. J. Quantum Chem.
  doi: 10.1002/(SICI)1097-461X(1997)65:5<453::AID-QUA9>3.0.CO;2-V
  contributor:
    fullname: Sánchez-Portal
– volume: 718
  year: 2021
  ident: 10.1016/j.diamond.2023.110146_bb0250
  article-title: The effects of fluorination and hydrogenation on the physical properties of two-dimensional (111)-oriented cubic boron nitride nanosheets
  publication-title: Thin Solid Films
  doi: 10.1016/j.tsf.2020.138484
  contributor:
    fullname: Li
– volume: 5
  start-page: 14203
  issue: 24
  year: 2020
  ident: 10.1016/j.diamond.2023.110146_bb0015
  article-title: Recent advances in the carrier mobility of two-dimensional materials: a theoretical perspective
  publication-title: ACS Omega
  doi: 10.1021/acsomega.0c01676
  contributor:
    fullname: Mir
– volume: 94
  start-page: 2
  year: 2021
  ident: 10.1016/j.diamond.2023.110146_bb0255
  article-title: Structural and electronic properties of fluorinated boron nitride monolayers
  publication-title: Eur. Phys. J. B
  doi: 10.1140/epjb/s10051-020-00012-8
  contributor:
    fullname: Silva
– volume: 104
  start-page: 56
  year: 2016
  ident: 10.1016/j.diamond.2023.110146_bb0265
  article-title: Single−sided fluorine–functionalized graphene: a metal–free electrocatalyst with high efficiency for oxygen reduction reaction
  publication-title: Carbon
  doi: 10.1016/j.carbon.2016.03.013
  contributor:
    fullname: Zhao
– volume: 116
  start-page: 8644
  issue: 33
  year: 2012
  ident: 10.1016/j.diamond.2023.110146_bb0400
  article-title: Hydrogenation and fluorination of graphene models: analysis via the average local ionization energy
  publication-title: J. Phys. Chem. A
  doi: 10.1021/jp3053604
  contributor:
    fullname: Bulat
– volume: 306
  start-page: 666
  issue: 5696
  year: 2004
  ident: 10.1016/j.diamond.2023.110146_bb0035
  article-title: Electric field effect in atomically thin carbon films
  publication-title: Science
  doi: 10.1126/science.1102896
  contributor:
    fullname: Novoselov
– volume: 9
  start-page: 2458
  year: 2019
  ident: 10.1016/j.diamond.2023.110146_bb0100
  article-title: Deciphering Z-scheme charge transfer dynamics in heterostructure NiFe-LDH/N-rGO/g-C3N4 nanocomposite for photocatalytic pollutant removal and water splitting reactions
  publication-title: Sci. Rep.
  doi: 10.1038/s41598-019-39009-4
  contributor:
    fullname: Nayak
– volume: 10
  start-page: 8217
  year: 2018
  ident: 10.1016/j.diamond.2023.110146_bb0030
  article-title: A 2D transition-metal dichalcogenide MoS2 based novel nanocomposite and nanocarrier for multiplex miRNA detection
  publication-title: Nanoscale
  doi: 10.1039/C8NR00697K
  contributor:
    fullname: Chand
– volume: 75
  year: 2007
  ident: 10.1016/j.diamond.2023.110146_bb0305
  article-title: Graphane: a two-dimensional hydrocarbon
  publication-title: Phys. Rev. B
  doi: 10.1103/PhysRevB.75.153401
  contributor:
    fullname: Sofo
– volume: 94
  start-page: 2
  year: 2021
  ident: 10.1016/j.diamond.2023.110146_bb0385
  article-title: Structural and electronic properties of fluorinated boron nitride monolayers
  publication-title: Eur. Phys. J. B
  doi: 10.1140/epjb/s10051-020-00012-8
  contributor:
    fullname: Silva
– volume: 110
  start-page: 25678
  year: 2006
  ident: 10.1016/j.diamond.2023.110146_bb0390
  article-title: Atomic and electronic structures of fluorinated BN nanotubes: computational study
  publication-title: J. Phys. Chem. B
  doi: 10.1021/jp063257d
  contributor:
    fullname: Zhou
– volume: 12
  start-page: 2374
  issue: 5
  year: 2012
  ident: 10.1016/j.diamond.2023.110146_bb0275
  article-title: Selective-area fluorination of graphene with fluoropolymer and laser irradiation
  publication-title: Nano Lett.
  doi: 10.1021/nl300346j
  contributor:
    fullname: Lee
– volume: 10
  year: 2020
  ident: 10.1016/j.diamond.2023.110146_bb0440
  article-title: Exploring phononic properties of two-dimensional materials using machine learning interatomic potentials
  publication-title: Appl. Mater. Today
  contributor:
    fullname: Mortazavi
– volume: 68
  start-page: 1
  issue: 4
  year: 2021
  ident: 10.1016/j.diamond.2023.110146_bb0245
  article-title: Gas sensor based on semihydrogenated and semifluorinated h-BN for SF₆ decomposition components detection
  publication-title: IEEE Trans. Electron Devices
  doi: 10.1109/TED.2021.3058034
  contributor:
    fullname: Peng
– volume: 13
  start-page: 376
  year: 2018
  ident: 10.1016/j.diamond.2023.110146_bb0455
  article-title: Theoretical study on carrier mobility of hydrogenated graphene/hexagonal boron-nitride heterobilayer
  publication-title: Nanoscale Res. Lett.
  doi: 10.1186/s11671-018-2780-2
  contributor:
    fullname: Ye
– volume: 36
  start-page: 354
  year: 2006
  ident: 10.1016/j.diamond.2023.110146_bb0310
  article-title: A fast and robust algorithm for Bader decomposition of charge density
  publication-title: Comput. Mater. Sci.
  doi: 10.1016/j.commatsci.2005.04.010
  contributor:
    fullname: Henkelman
– volume: 32
  start-page: 1172
  issue: 3
  year: 2020
  ident: 10.1016/j.diamond.2023.110146_bb0010
  article-title: Hybrid h-BN−graphene monolayer with B−C boundaries on a lattice-matched surface
  publication-title: Chem. Mater.
  doi: 10.1021/acs.chemmater.9b04207
  contributor:
    fullname: Bokai
– volume: 41
  start-page: 21166
  year: 2016
  ident: 10.1016/j.diamond.2023.110146_bb0115
  article-title: Nanostructured CeO2/MgAl-LDH composite for visible light induced water reduction reaction
  publication-title: Int. J. Hydrog. Energy
  doi: 10.1016/j.ijhydene.2016.08.062
  contributor:
    fullname: Nayak
– volume: 9
  start-page: 152
  issue: 2
  year: 2019
  ident: 10.1016/j.diamond.2023.110146_bb0415
  article-title: A comparative study of particle size distribution of graphene nanosheets synthesized by an ultrasound-assisted method
  publication-title: Nanomaterials
  doi: 10.3390/nano9020152
  contributor:
    fullname: Amaro-Gahete
– volume: 5
  start-page: 3088
  issue: 11
  year: 2009
  ident: 10.1016/j.diamond.2023.110146_bb0485
  article-title: Electronic structure and reactivity of boron nitride nanoribbons with stone-wales defects
  publication-title: J. Chem. Theory Comput.
  doi: 10.1021/ct900388x
  contributor:
    fullname: Chen
– volume: 33
  start-page: 2871
  year: 2021
  ident: 10.1016/j.diamond.2023.110146_bb0065
  article-title: Atomically precise bottom-up synthesis of h-BNC: graphene doped with h-BN nanoclusters
  publication-title: Chem. Mater.
  doi: 10.1021/acs.chemmater.1c00081
  contributor:
    fullname: Herrera-Reinoza
– volume: 19
  start-page: 5629
  year: 2017
  ident: 10.1016/j.diamond.2023.110146_bb0465
  article-title: Stability, and optical and electronic properties of ultrathin h-BNC
  publication-title: Phys. Chem. Chem. Phys.
  doi: 10.1039/C6CP08730B
  contributor:
    fullname: Bevilacqua
– volume: 44
  start-page: 2695
  year: 2021
  ident: 10.1016/j.diamond.2023.110146_bb0355
  article-title: Synthesis of graphene through electrochemical exfoliation technique in aqueous medium
  publication-title: Mater. Today: Proc.
  doi: 10.1016/j.matpr.2020.12.684
  contributor:
    fullname: Anurag
– volume: 275
  start-page: 1
  year: 2018
  ident: 10.1016/j.diamond.2023.110146_bb0370
  article-title: Electronic and optical properties of hydrogenated silicon carbide nanosheets: a DFT study
  publication-title: Solid State Commun.
  doi: 10.1016/j.ssc.2018.03.004
  contributor:
    fullname: Delavari
– volume: 58
  start-page: 190
  year: 2015
  ident: 10.1016/j.diamond.2023.110146_bb0235
  article-title: Electronic and optical properties of h-BN nanosheet: a first principles calculation
  publication-title: Diam. Relat. Mater.
  doi: 10.1016/j.diamond.2015.07.008
  contributor:
    fullname: Beiranvand
– volume: 20
  start-page: 23106
  year: 2018
  ident: 10.1016/j.diamond.2023.110146_bb0005
  article-title: Non-phase-separated 2D B-C-N alloys via molecule-like carbon doping in 2D BN: atomic structures and optoelectronic properties
  publication-title: Phys. Chem. Chem. Phys.
  doi: 10.1039/C8CP03028F
  contributor:
    fullname: Ren
– volume: 9
  start-page: 379
  year: 2010
  ident: 10.1016/j.diamond.2023.110146_bb0190
  article-title: Hybridized graphene: nanoscale patchworks
  publication-title: Nat. Mater.
  doi: 10.1038/nmat2746
  contributor:
    fullname: Rubio
– volume: 77
  start-page: 3865
  year: 1996
  ident: 10.1016/j.diamond.2023.110146_bb0340
  article-title: Generalized gradient approximation made simple
  publication-title: Phys. Rev. Lett.
  doi: 10.1103/PhysRevLett.77.3865
  contributor:
    fullname: Perdew
– volume: 253
  start-page: 31
  year: 2017
  ident: 10.1016/j.diamond.2023.110146_bb0470
  article-title: Electronic and optical properties of BxNyCz monolayers with adsorption of hydrogen atoms
  publication-title: Solid State Commun.
  doi: 10.1016/j.ssc.2017.01.025
  contributor:
    fullname: Leite
– volume: 571
  start-page: 291
  year: 2019
  ident: 10.1016/j.diamond.2023.110146_bb0450
  article-title: A computational study of structural, electronic and carrier mobility of boron and phosphorus/nitrogen co-doped graphene
  publication-title: Phys. B Condens. Matter
  doi: 10.1016/j.physb.2019.07.017
  contributor:
    fullname: Yadav
– volume: 5
  start-page: 10
  issue: 1
  year: 2020
  ident: 10.1016/j.diamond.2023.110146_bb0045
  article-title: Graphene research and their outputs: status and prospect
  publication-title: J. Sci: Adv. Mater. Devices
  contributor:
    fullname: Tiwari
– volume: 136
  start-page: B864
  year: 1964
  ident: 10.1016/j.diamond.2023.110146_bb0320
  article-title: Inhomogeneous electron gas
  publication-title: Phys. Rev. B
  doi: 10.1103/PhysRev.136.B864
  contributor:
    fullname: Hohenberg
– volume: 32
  start-page: 1172
  year: 2020
  ident: 10.1016/j.diamond.2023.110146_bb0075
  article-title: Hybrid h-BN−graphene monolayer with B−C boundaries on a lattice-matched surface
  publication-title: Chem. Mater.
  doi: 10.1021/acs.chemmater.9b04207
  contributor:
    fullname: Bokai
– volume: 256
  start-page: 1800554
  year: 2019
  ident: 10.1016/j.diamond.2023.110146_bb0070
  article-title: Morphology, ordering, stability, and electronic structure of carbon-doped hexagonal boron nitride
  publication-title: Phys. Status Solidi B
  doi: 10.1002/pssb.201800554
  contributor:
    fullname: Jamróz
– volume: 11
  start-page: 20923
  year: 2019
  ident: 10.1016/j.diamond.2023.110146_bb0095
  article-title: Enhanced photocatalytic activities of RhB degradation and H2 evolution from in situ formation of the electrostatic Heterostructure MoS2/NiFe LDH nanocomposite through the Z-scheme mechanism via p−n heterojunctions
  publication-title: ACS Appl. Mater. Interfaces
  doi: 10.1021/acsami.9b06511
  contributor:
    fullname: Nayak
– volume: 8
  year: 2020
  ident: 10.1016/j.diamond.2023.110146_bb0200
  article-title: A review of boron carbon nitride thin films and progress in nanomaterials
  publication-title: Mater. Today Adv.
  contributor:
    fullname: Nehate
– volume: 12
  start-page: 9264
  year: 2022
  ident: 10.1016/j.diamond.2023.110146_bb0135
  article-title: Superlative photoelectrochemical properties of 3D MgCr-LDH nanoparticles influencing towards photoinduced water splitting reactions
  publication-title: Sci. Rep.
  doi: 10.1038/s41598-022-13457-x
  contributor:
    fullname: Nayak
– volume: 43
  start-page: 1993
  issue: 3
  year: 1991
  ident: 10.1016/j.diamond.2023.110146_bb0345
  publication-title: Phys. Rev. B
  doi: 10.1103/PhysRevB.43.1993
  contributor:
    fullname: Troullier
– volume: 634
  start-page: 121
  year: 2023
  ident: 10.1016/j.diamond.2023.110146_bb0145
  article-title: Indulgent of the physiochemical features of MgCr-LDH nanosheets towards photodegradation process of methylene blue
  publication-title: J. Colloid Interface Sci.
  doi: 10.1016/j.jcis.2022.12.050
  contributor:
    fullname: Nayak
– volume: 10
  start-page: 3001
  year: 2010
  ident: 10.1016/j.diamond.2023.110146_bb0280
  article-title: Properties of fluorinated graphene films
  publication-title: Nano Lett.
  doi: 10.1021/nl101437p
  contributor:
    fullname: Robinson
– volume: 244
  start-page: 120
  year: 2016
  ident: 10.1016/j.diamond.2023.110146_bb0360
  article-title: Electronic, elastic, and optical properties of monolayer BC2N
  publication-title: J. Solid State Chem.
  doi: 10.1016/j.jssc.2016.09.012
  contributor:
    fullname: Jiao
– volume: 34
  start-page: 961
  year: 2018
  ident: 10.1016/j.diamond.2023.110146_bb0460
  article-title: Theoretical studies on the deformation potential, electron-phonon coupling, and carrier transports of layered systems
  publication-title: Acta Phys. -Chim. Sin.
  doi: 10.3866/PKU.WHXB201802051
  contributor:
    fullname: Xi
– volume: 708
  start-page: 437
  year: 2017
  ident: 10.1016/j.diamond.2023.110146_bb0175
  article-title: Influence of interface geometry on phase stability and bandgap engineering in boron nitride substituted graphene: a combined first-principles and Monte Carlo study
  publication-title: J. Alloys Compd.
  doi: 10.1016/j.jallcom.2017.03.006
  contributor:
    fullname: D’Souza
– volume: 3
  start-page: 7324
  year: 2018
  ident: 10.1016/j.diamond.2023.110146_bb0125
  article-title: Dynamics of charge-transfer behavior in a plasmon-induced quasi-type-II p−n/n−n dual heterojunction in Ag@Ag3PO4/g-C3N4/NiFe LDH nanocomposites for photocatalytic Cr(VI) reduction and phenol oxidationACS
  publication-title: Omega
  doi: 10.1021/acsomega.8b00847
  contributor:
    fullname: Nayak
– volume: 9
  start-page: 430
  year: 2010
  ident: 10.1016/j.diamond.2023.110146_bb0185
  article-title: Atomic layers of hybridized boron nitride and graphene domains
  publication-title: Nat. Mater.
  doi: 10.1038/nmat2711
  contributor:
    fullname: Ci
– volume: 4
  start-page: 2157
  year: 2012
  ident: 10.1016/j.diamond.2023.110146_bb0195
  article-title: Band gap opening of graphene by doping small boron nitride domains
  publication-title: Nanoscale
  doi: 10.1039/c2nr11728b
  contributor:
    fullname: Fan
– volume: 47
  start-page: 30985
  issue: 21
  year: 2021
  ident: 10.1016/j.diamond.2023.110146_bb0420
  article-title: Precursors controlled morphologies of nanocrystalline h-BN and its growth mechanism
  publication-title: Ceram. Int.
  doi: 10.1016/j.ceramint.2021.07.256
  contributor:
    fullname: Kumar
– volume: 8
  start-page: 29
  issue: 4
  year: 2020
  ident: 10.1016/j.diamond.2023.110146_bb0090
  article-title: Synthesis, functionalization and biomedical applications in an update review
  publication-title: Inorganics
  doi: 10.3390/inorganics8040029
  contributor:
    fullname: Chemistry of phosphorene
– volume: 11
  start-page: 1072
  year: 2021
  ident: 10.1016/j.diamond.2023.110146_bb0150
  article-title: MgCr-LDH nanoplatelets as effective oxidation catalysts for visible light-triggered rhodamine B degradation
  publication-title: Catalysts
  doi: 10.3390/catal11091072
  contributor:
    fullname: Nayak
– volume: 100
  year: 2012
  ident: 10.1016/j.diamond.2023.110146_bb0225
  article-title: Magnetic states and optical properties of single-layer carbon-doped hexagonal boron nitride
  publication-title: Appl. Phys. Lett.
  doi: 10.1063/1.4730392
  contributor:
    fullname: Park
– volume: 7
  start-page: 20
  year: 2021
  ident: 10.1016/j.diamond.2023.110146_bb0260
  article-title: Preparation and applications of fluorinated graphenes
  publication-title: C
  contributor:
    fullname: Ahmad
– volume: 10
  start-page: 19588
  year: 2018
  ident: 10.1016/j.diamond.2023.110146_bb0205
  article-title: Band gap-tunable porous borocarbonitride nanosheets for high energy-density supercapacitors
  publication-title: ACS Appl. Mater. Interfaces
  doi: 10.1021/acsami.8b02317
  contributor:
    fullname: Wang
– volume: 8
  start-page: 716
  issue: 9
  year: 2018
  ident: 10.1016/j.diamond.2023.110146_bb0425
  article-title: Exfoliation of hexagonal boron nitride (h-BN) in liquide phase by ion intercalation
  publication-title: Nanomaterials
  doi: 10.3390/nano8090716
  contributor:
    fullname: Ortiz
– volume: 23
  start-page: 1752
  issue: 15
  year: 2011
  ident: 10.1016/j.diamond.2023.110146_bb0040
  article-title: Transparent flexible organic transistors based on monolayer graphene electrodes on plastic
  publication-title: Adv. Mater.
  doi: 10.1002/adma.201004099
  contributor:
    fullname: Lee
– year: 2010
  ident: 10.1016/j.diamond.2023.110146_bb0365
  contributor:
    fullname: Yu
– volume: 84
  start-page: 945
  issue: 2
  year: 2012
  ident: 10.1016/j.diamond.2023.110146_bb0435
  article-title: Lattice instabilities in metallic elements
  publication-title: Rev. Mod. Phys.
  doi: 10.1103/RevModPhys.84.945
  contributor:
    fullname: Grimvall
– volume: 13
  start-page: 1834
  issue: 4
  year: 2013
  ident: 10.1016/j.diamond.2023.110146_bb0050
  article-title: Growth of high-crystalline, single-layer hexagonal boron nitride on recyclable platinum foil
  publication-title: Nano Lett.
  doi: 10.1021/nl400559s
  contributor:
    fullname: Kim
– year: 1990
  ident: 10.1016/j.diamond.2023.110146_bb0315
  contributor:
    fullname: Bader
– volume: 2012
  start-page: 1
  year: 2012
  ident: 10.1016/j.diamond.2023.110146_bb0155
  article-title: Graphene: a rising star on the horizon of materials science
  publication-title: Int. J. Electrochem. Sci.
  doi: 10.1155/2012/237689
  contributor:
    fullname: Sur
– volume: 57
  start-page: 8646
  issue: 14
  year: 2018
  ident: 10.1016/j.diamond.2023.110146_bb0120
  article-title: Topotactic transformation of solvated MgCr-LDH Nanosheets to highly efficient porous MgO/MgCr2O4 nanocomposite for photocatalytic H2 evolution
  publication-title: Inorg. Chem.
  doi: 10.1021/acs.inorgchem.8b01517
  contributor:
    fullname: Nayak
– volume: 95
  start-page: 101
  year: 2016
  ident: 10.1016/j.diamond.2023.110146_bb0165
  article-title: 2D boron nitride: synthesis and applications
  publication-title: Semicond. Semimet.
  doi: 10.1016/bs.semsem.2016.04.004
  contributor:
    fullname: Bhimanapati
– volume: 94
  issue: 3
  year: 2016
  ident: 10.1016/j.diamond.2023.110146_bb0445
  article-title: Nanotubes based on monolayer blue phosphorus
  publication-title: Phys. Rev. B
  doi: 10.1103/PhysRevB.94.035412
  contributor:
    fullname: Montes
– volume: 7
  start-page: 3805
  year: 2020
  ident: 10.1016/j.diamond.2023.110146_bb0105
  article-title: Superactive NiFe-LDH/graphene nanocomposites as competent catalysts for water splitting reactions
  publication-title: Inorg. Chem. Front.
  doi: 10.1039/D0QI00700E
  contributor:
    fullname: Nayak
– volume: 10
  start-page: 19588
  issue: 23
  year: 2018
  ident: 10.1016/j.diamond.2023.110146_bb0025
  article-title: Band gap-tunable porous borocarbonitride nanosheets for high energy-density supercapacitors
  publication-title: ACS Appl. Mater. Interfaces
  doi: 10.1021/acsami.8b02317
  contributor:
    fullname: Wang
– volume: 3
  start-page: 18622
  year: 2015
  ident: 10.1016/j.diamond.2023.110146_bb0110
  article-title: Visible light-driven novel g-C3N4/NiFe-LDH composite photocatalyst with enhanced photocatalytic activity towards water oxidation and reduction reaction
  publication-title: J. Mater. Chem. A
  doi: 10.1039/C5TA05002B
  contributor:
    fullname: Nayak
– volume: 8
  start-page: 1197
  year: 1996
  ident: 10.1016/j.diamond.2023.110146_bb0180
  article-title: Syntheses and structures of new graphite-like materials of composition BCN(H) and BC3N(H)
  publication-title: Chem. Mater.
  doi: 10.1021/cm950471y
  contributor:
    fullname: Kawaguchi
– volume: 16
  start-page: 2211
  year: 2021
  ident: 10.1016/j.diamond.2023.110146_bb0130
  article-title: Recent progress in LDH@graphene and analogous heterostructure for highly active and stable photocatalytic and photoelectrochemical water splitting
  publication-title: Chem. Asian J.
  doi: 10.1002/asia.202100506
  contributor:
    fullname: Nayak
– volume: 140
  start-page: A1133
  year: 1965
  ident: 10.1016/j.diamond.2023.110146_bb0325
  article-title: Self-consistent equations including exchange and correlation effects
  publication-title: Phys. Rev. A
  doi: 10.1103/PhysRev.140.A1133
  contributor:
    fullname: Kohn
– volume: 14
  start-page: 2745
  year: 2002
  ident: 10.1016/j.diamond.2023.110146_bb0335
  article-title: The SIESTA method for ab initio order-N materials simulation
  publication-title: J. Phys. Condes. Matter
  doi: 10.1088/0953-8984/14/11/302
  contributor:
    fullname: Soler
– volume: 92
  year: 2008
  ident: 10.1016/j.diamond.2023.110146_bb0475
  article-title: The two-dimensional phase of boron nitride: few-atomic-layer sheets and suspended membranes
  publication-title: Appl. Phys. Lett.
  doi: 10.1063/1.2903702
  contributor:
    fullname: Pacile
– volume: 6
  start-page: 39624
  year: 2016
  ident: 10.1016/j.diamond.2023.110146_bb0170
  article-title: The nature of metastable AA′ graphite: low dimensional nano- and single-crystalline forms
  publication-title: Sci. Rep.
  doi: 10.1038/srep39624
  contributor:
    fullname: Lee
– volume: 14
  start-page: 1930001
  issue: 2
  year: 2019
  ident: 10.1016/j.diamond.2023.110146_bb0020
  article-title: Recent advances of 2D nanomaterials in the electrode materials of lithium-ion batteries
  publication-title: Nano
  doi: 10.1142/S1793292019300019
  contributor:
    fullname: Zang
– volume: 18
  start-page: 1205
  issue: 2
  year: 2018
  ident: 10.1016/j.diamond.2023.110146_bb0055
  article-title: Centimeter-sized single-orientation monolayer h-BN with or without nanovoids
  publication-title: Nano Lett.
  doi: 10.1021/acs.nanolett.7b04752
  contributor:
    fullname: Cun
– volume: 97
  start-page: 14
  year: 2015
  ident: 10.1016/j.diamond.2023.110146_bb0380
  article-title: Fluorine adsorption on the graphene films: from metal to insulator
  publication-title: Comput. Mater. Sci.
  doi: 10.1016/j.commatsci.2014.09.018
  contributor:
    fullname: Wang
– volume: 16
  start-page: 149
  issue: 1
  year: 2010
  ident: 10.1016/j.diamond.2023.110146_bb0220
  article-title: BCN: a graphene analogue with remarkable adsorptive properties
  publication-title: Chem. Eur. J.
  doi: 10.1002/chem.200902478
  contributor:
    fullname: Raidongia
– volume: 45
  start-page: 19173
  issue: 15
  year: 2019
  ident: 10.1016/j.diamond.2023.110146_bb0240
  article-title: A novel mechano-chemical synthesis route for fluorination of hexagonal boron nitride nanosheets
  publication-title: Ceram. Int.
  doi: 10.1016/j.ceramint.2019.06.164
  contributor:
    fullname: Ahmad
– volume: 81
  year: 2010
  ident: 10.1016/j.diamond.2023.110146_bb0160
  article-title: Electronic and magnetic properties of a BN sheet decorated with hydrogen and fluorine
  publication-title: Phys. Rev. B
  doi: 10.1103/PhysRevB.81.085442
  contributor:
    fullname: Zhou
– volume: 115
  start-page: 16844
  year: 2011
  ident: 10.1016/j.diamond.2023.110146_bb0285
  article-title: Preferential and reversible fluorination of monolayer graphene
  publication-title: J. Phys. Chem. C
  doi: 10.1021/jp204573z
  contributor:
    fullname: Yang
– volume: 53
  start-page: 3645
  year: 2014
  ident: 10.1016/j.diamond.2023.110146_bb0405
  article-title: One-step exfoliation and fluorination of boron nitride nanosheets and a study of their magnetic properties
  publication-title: Angew. Chem. Int. Ed.
  doi: 10.1002/anie.201308294
  contributor:
    fullname: Du
– volume: 10
  start-page: 2226
  issue: 11
  year: 2020
  ident: 10.1016/j.diamond.2023.110146_bb0085
  article-title: Two-dimensional silicon carbide: emerging direct band gap semiconductor
  publication-title: Nanomater.
  doi: 10.3390/nano10112226
  contributor:
    fullname: Chabi
– volume: 36
  start-page: 734
  issue: 3
  year: 2020
  ident: 10.1016/j.diamond.2023.110146_bb0215
  article-title: Photocatalytic dinitrogen reduction with water on boron-doped carbon nitride loaded with nickel phosphide particles
  publication-title: Langmuir
  doi: 10.1021/acs.langmuir.9b03445
  contributor:
    fullname: Shiraishi
– volume: 81
  year: 2010
  ident: 10.1016/j.diamond.2023.110146_bb0295
  article-title: Electronic and magnetic properties of a BN sheet decorated with hydrogen and fluorine
  publication-title: Phys. Rev. B
  doi: 10.1103/PhysRevB.81.085442
  contributor:
    fullname: Zhou
– volume: 4
  start-page: 3732
  issue: 2
  year: 2019
  ident: 10.1016/j.diamond.2023.110146_bb0210
  article-title: Boron–carbon–nitride sheet as a novel surface for biological applications: insights from Density Functional Theory
  publication-title: ACS Omega
  doi: 10.1021/acsomega.8b03454
  contributor:
    fullname: Mir
– volume: 116
  start-page: 18193
  year: 2012
  ident: 10.1016/j.diamond.2023.110146_bb0270
  article-title: Electronic and magnetic properties of fluorinated graphene with different coverage of fluorine
  publication-title: J. Phys. Chem. C
  doi: 10.1021/jp303279r
  contributor:
    fullname: Liu
– volume: 9
  start-page: 430
  year: 2010
  ident: 10.1016/j.diamond.2023.110146_bb0060
  article-title: Atomic layers of hybridized boron nitride and graphene domains
  publication-title: Nat. Mater.
  doi: 10.1038/nmat2711
  contributor:
    fullname: Ci
– volume: 162
  year: 2023
  ident: 10.1016/j.diamond.2023.110146_bb0140
  article-title: Plethora of preparatory features on single layered double hydroxide towards energy conversion process
  publication-title: Mater. Res. Bull.
  doi: 10.1016/j.materresbull.2023.112185
  contributor:
    fullname: Nayak
– volume: 739
  year: 2020
  ident: 10.1016/j.diamond.2023.110146_bb0300
  article-title: Study of the functionalization of a hybrid BxCyNz sheet by adsorption of fluorine: structural, electronic and magnetic properties
  publication-title: Chem. Phys. Lett.
  doi: 10.1016/j.cplett.2019.136940
  contributor:
    fullname: Guedes
– volume: 48
  start-page: 1425
  issue: 20
  year: 1982
  ident: 10.1016/j.diamond.2023.110146_bb0350
  publication-title: Phys. Rev. Lett.
  doi: 10.1103/PhysRevLett.48.1425
  contributor:
    fullname: Kleinman
– volume: 88
  start-page: 236
  year: 2015
  ident: 10.1016/j.diamond.2023.110146_bb0395
  article-title: Structure, energetic stability and tunable electronic properties of BxCyNz armchair nanotubes: a theoretical study on the influence of diameter and local carbon concentration
  publication-title: Eur. Phys. J. B
  doi: 10.1140/epjb/e2015-60493-6
  contributor:
    fullname: Guedes
– volume: 551
  start-page: 136
  year: 2014
  ident: 10.1016/j.diamond.2023.110146_bb0375
  article-title: Fluorination of BCN structures: a first principles study
  publication-title: Thin Solid Films
  doi: 10.1016/j.tsf.2013.11.093
  contributor:
    fullname: Barbosa
– volume: 3
  start-page: 591
  year: 2009
  ident: 10.1016/j.diamond.2023.110146_bb0480
  article-title: Far-ultraviolet plane-emission handheld device based on hexagonal boron nitride
  publication-title: Nat. Photonics
  doi: 10.1038/nphoton.2009.167
  contributor:
    fullname: Watanabe
– volume: 15
  start-page: 5067
  year: 2013
  ident: 10.1016/j.diamond.2023.110146_bb0410
  article-title: Tunable doping and band gap of graphene on functionalized hexagonal boron nitride with hydrogen and fluorine
  publication-title: Phys. Chem. Chem. Phys.
  doi: 10.1039/c3cp44460k
  contributor:
    fullname: Tang
– volume: 108
  start-page: 1
  year: 2015
  ident: 10.1016/j.diamond.2023.110146_bb0430
  article-title: First principles phonon calculations in materials science
  publication-title: Scr. Mater.
  doi: 10.1016/j.scriptamat.2015.07.021
  contributor:
    fullname: Togo
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Snippet We have investigated, using first-principles DFT calculations, the structural, electronic, and optical properties of fully fluorinated BxCyNz monolayers. The...
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StartPage 110146
SubjectTerms Bader charge analysis
BxCyNz
Electronic mobility
Fluorine adsorption
Optical properties
Title BxCyNz monolayers with full coverage of fluorine: A study of their structural, electronic and optical properties
URI https://dx.doi.org/10.1016/j.diamond.2023.110146
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