Screening transition metal-based polar pentagonal monolayers with large piezoelectricity and shift current

Two-dimensional (2D) materials entirely composed of pentagon motifs are of interest for their wide applications. Here, we demonstrate that in-plane polar symmetry can exist in ternary pentagonal monolayers, where the induced electric polarization is not associated with specific conditions, such as f...

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Published innpj computational materials Vol. 8; no. 1; pp. 1 - 9
Main Authors Guo, Yaguang, Zhou, Jian, Xie, Huanhuan, Chen, Yanyan, Wang, Qian
Format Journal Article
LanguageEnglish
Published London Nature Publishing Group UK 15.03.2022
Nature Publishing Group
Nature Portfolio
Subjects
639/301/119
639/301/357
Characterization and Evaluation of Materials
Chemistry and Materials Science
Computational Intelligence
Electric polarization
Ferroelectric materials
Ferroelectricity
First principles
High-throughput screening
Materials Science
Mathematical and Computational Engineering
Mathematical and Computational Physics
Mathematical Modeling and Industrial Mathematics
Metal compounds
Monolayers
Phase transitions
Piezoelectricity
Screening
Theoretical
Transition metal compounds
Two dimensional materials
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Abstract Two-dimensional (2D) materials entirely composed of pentagon motifs are of interest for their wide applications. Here, we demonstrate that in-plane polar symmetry can exist in ternary pentagonal monolayers, where the induced electric polarization is not associated with specific conditions, such as ferroelectric phase transition, strain gradient, and layer stacking, but is an intrinsic structural property coming from the orderly arranged polar bonds. Based on the high-throughput screening method and first-principles calculations, we find eight stable 2D polar transition metal compounds with a number of intriguing properties. In particular, their piezoelectric coefficients are three orders of magnitude larger than those of 2D elemental and binary pentagonal structures, and their bulk photovaltaic shift current can reach up to 300 μA V −2 , superior to that of 2D conventional ferroelectric materials such as GeS. Our identified pentagonal monolayers not only expand the family of 2D pyroelectric materials, but also hold potential for energy conversions.
AbstractList Abstract Two-dimensional (2D) materials entirely composed of pentagon motifs are of interest for their wide applications. Here, we demonstrate that in-plane polar symmetry can exist in ternary pentagonal monolayers, where the induced electric polarization is not associated with specific conditions, such as ferroelectric phase transition, strain gradient, and layer stacking, but is an intrinsic structural property coming from the orderly arranged polar bonds. Based on the high-throughput screening method and first-principles calculations, we find eight stable 2D polar transition metal compounds with a number of intriguing properties. In particular, their piezoelectric coefficients are three orders of magnitude larger than those of 2D elemental and binary pentagonal structures, and their bulk photovaltaic shift current can reach up to 300 μA V−2, superior to that of 2D conventional ferroelectric materials such as GeS. Our identified pentagonal monolayers not only expand the family of 2D pyroelectric materials, but also hold potential for energy conversions.
Two-dimensional (2D) materials entirely composed of pentagon motifs are of interest for their wide applications. Here, we demonstrate that in-plane polar symmetry can exist in ternary pentagonal monolayers, where the induced electric polarization is not associated with specific conditions, such as ferroelectric phase transition, strain gradient, and layer stacking, but is an intrinsic structural property coming from the orderly arranged polar bonds. Based on the high-throughput screening method and first-principles calculations, we find eight stable 2D polar transition metal compounds with a number of intriguing properties. In particular, their piezoelectric coefficients are three orders of magnitude larger than those of 2D elemental and binary pentagonal structures, and their bulk photovaltaic shift current can reach up to 300 μA V −2 , superior to that of 2D conventional ferroelectric materials such as GeS. Our identified pentagonal monolayers not only expand the family of 2D pyroelectric materials, but also hold potential for energy conversions.
Two-dimensional (2D) materials entirely composed of pentagon motifs are of interest for their wide applications. Here, we demonstrate that in-plane polar symmetry can exist in ternary pentagonal monolayers, where the induced electric polarization is not associated with specific conditions, such as ferroelectric phase transition, strain gradient, and layer stacking, but is an intrinsic structural property coming from the orderly arranged polar bonds. Based on the high-throughput screening method and first-principles calculations, we find eight stable 2D polar transition metal compounds with a number of intriguing properties. In particular, their piezoelectric coefficients are three orders of magnitude larger than those of 2D elemental and binary pentagonal structures, and their bulk photovaltaic shift current can reach up to 300 μA V−2, superior to that of 2D conventional ferroelectric materials such as GeS. Our identified pentagonal monolayers not only expand the family of 2D pyroelectric materials, but also hold potential for energy conversions.
ArticleNumber 40
Author Guo, Yaguang
Zhou, Jian
Wang, Qian
Xie, Huanhuan
Chen, Yanyan
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  organization: CAPT, School of Materials Science and Engineering, Peking University
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Cites_doi 10.1021/nl901754t
10.1103/PhysRevLett.117.246802
10.1021/nl035198a
10.1063/1.4996171
10.1021/acsnano.7b03313
10.1002/anie.201914886
10.1021/acs.nanolett.7b03003
10.1103/PhysRevB.61.5337
10.1103/PhysRev.110.1060
10.1021/jacs.7b04865
10.1002/adts.202000027
10.1038/nnano.2017.100
10.1021/jp407666m
10.1063/1.4746757
10.1016/j.jpcs.2020.109375
10.1103/PhysRevLett.117.097601
10.1016/j.commatsci.2019.04.040
10.1103/PhysRevB.13.5188
10.1038/s41524-021-00531-7
10.1021/acsnano.7b03186
10.1016/j.apsusc.2021.149499
10.1103/PhysRevB.47.1651
10.1103/PhysRevB.97.245143
10.1021/acs.nanolett.5b04613
10.1103/PhysRevLett.119.067402
10.1021/jz3012436
10.1016/j.cpc.2012.05.008
10.1103/PhysRevLett.115.126803
10.1021/acsami.8b17341
10.1021/acsnano.1c04325
10.1103/PhysRevB.82.094116
10.1103/PhysRevB.50.17953
10.1126/sciadv.aar7720
10.1103/PhysRevB.88.245436
10.1063/1.1564060
10.1021/acs.nanolett.7b04201
10.1016/j.cpc.2014.05.003
10.1021/acs.nanolett.6b04180
10.1016/j.mattod.2018.01.031
10.1007/s00542-013-2029-z
10.1063/1.447334
10.1103/PhysRevLett.109.116601
10.1063/1.4934750
10.1038/ncomms5727
10.1103/PhysRevB.100.085102
10.1103/PhysRevLett.77.3865
10.1063/1.1317244
10.1103/PhysRevB.103.235406
10.1126/science.aaz9146
10.1073/pnas.1416591112
10.1002/adfm.201707383
10.1021/acs.nanolett.6b03921
10.1103/PhysRevB.54.11169
10.1103/PhysRevApplied.14.014024
10.1021/acs.jpclett.0c00824
10.1080/08893110410001664882
10.1038/ncomms14956
10.1016/0022-3697(65)90140-X
10.1103/PhysRevB.78.134106
10.1039/C8CP04010A
10.1126/science.1098252
10.1126/science.aaa6442
10.1038/ncomms14176
10.1063/1.4812323
10.1103/PhysRevLett.120.207602
10.1021/acs.jpclett.0c03503
10.1021/acs.jpcc.5b12510
10.1038/s41524-016-0001-z
10.1038/s41699-017-0046-y
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References Nosé (CR29) 1984; 81
Togo, Oba, Tanaka (CR63) 2008; 78
Young, Rappe (CR54) 2012; 109
Sanders, Bayerl, Shi, Mengle, Kioupakis (CR45) 2017; 17
Rangel (CR11) 2017; 119
Zhang (CR20) 2015; 112
Monkhorst, Pack (CR61) 1976; 13
Mehboudi (CR32) 2016; 16
Oyedele (CR24) 2017; 139
Tan (CR53) 2016; 2
Pandey, Covaci, Milošević, Peeters (CR14) 2021; 103
Schankler, Gao, Rappe (CR13) 2021; 12
Cui, Xue, Hu, Li (CR5) 2018; 2
Lee (CR4) 2015; 349
Zhao (CR22) 2020; 11
Zheng (CR30) 2018; 4
Kou (CR41) 2016; 16
Hellenbrandt (CR26) 2004; 10
Hulliger (CR35) 1965; 26
Dong, Lou, Shenoy (CR18) 2017; 11
Liu, Zhuang (CR27) 2019; 166
Kresse, Furthmüller (CR57) 1996; 54
Mu, Pan, Zhou (CR71) 2021; 7
Hinchet, Khan, Falconi, Kim (CR6) 2018; 21
Guo, Zhu, Wang (CR46) 2018; 11
Sipe, Shkrebtii (CR67) 2000; 61
Cook, Fregoso, De Juan, Coh, Moore (CR55) 2017; 8
Wang, Lv, Zhu, Ma (CR65) 2012; 183
Wang, Lv, Zhu, Ma (CR64) 2010; 82
Kempt, Kuc, Heine (CR34) 2020; 59
Bykov (CR19) 2021; 15
Tan, Rappe (CR56) 2019; 100
Zhao, Wang, Mao (CR52) 2004; 4
Fong (CR1) 2004; 304
Fei, Kang, Yang (CR8) 2016; 117
Guo, Wang (CR47) 2020; 140
Lu (CR17) 2017; 12
Young, Kane (CR43) 2015; 115
Blöchl (CR58) 1994; 50
Liu, Pantelides (CR10) 2018; 120
Jung, Park, Ihm (CR36) 2018; 18
Shen, Guo, Wang (CR37) 2020; 3
Lv, Wang, Zhu, Ma (CR66) 2012; 137
Jia (CR48) 2018; 20
Perdew, Burke, Ernzerhof (CR59) 1996; 77
King-Smith, Vanderbilt (CR62) 1993; 47
Mostofi (CR70) 2014; 185
Hu, Wang, Yu, Wu (CR3) 2016; 7
Ding (CR38) 2017; 8
Sun, Shen, Guo, Chen, Wang (CR23) 2021; 554
Mehboudi (CR7) 2016; 117
Zhang (CR16) 2017; 11
Fei, Li, Li, Yang (CR9) 2015; 107
Duerloo, Ong, Reed (CR12) 2012; 3
Ding, Wang (CR28) 2013; 117
Jiang, Park (CR39) 2014; 5
Kośmider, González, Fernández-Rossier (CR42) 2013; 88
Heyd, Scuseria, Ernzerhof (CR60) 2003; 118
Wan, Liu, Xiao, Yao (CR33) 2017; 111
Fraga, Furlan, Pessoa, Massi (CR49) 2014; 20
Zhang, Zhou, Wang, Jena (CR44) 2016; 120
Gao, Dong, Li, Ren (CR40) 2017; 17
Akamatsu (CR15) 2021; 372
Lueng, Chan, Surya, Choy (CR51) 2000; 88
Bechmann (CR50) 1958; 110
CR21
Pan, Zhou (CR68) 2020; 14
Jain (CR25) 2013; 1
Xiao (CR31) 2018; 28
Gruverman (CR2) 2009; 9
Ibañez-Azpiroz, Tsirkin, Souza (CR69) 2018; 97
W Ding (728_CR38) 2017; 8
R Fei (728_CR9) 2015; 107
M Mehboudi (728_CR7) 2016; 117
L Kou (728_CR41) 2016; 16
LZ Tan (728_CR53) 2016; 2
AA Mostofi (728_CR70) 2014; 185
J-W Jiang (728_CR39) 2014; 5
C Zheng (728_CR30) 2018; 4
Y Wang (728_CR64) 2010; 82
D Lee (728_CR4) 2015; 349
K Kośmider (728_CR42) 2013; 88
S-D Guo (728_CR47) 2020; 140
W Sun (728_CR23) 2021; 554
J Liu (728_CR10) 2018; 120
A Togo (728_CR63) 2008; 78
Z Gao (728_CR40) 2017; 17
R King-Smith (728_CR62) 1993; 47
G Kresse (728_CR57) 1996; 54
J Zhang (728_CR16) 2017; 11
S Zhang (728_CR44) 2016; 120
SM Young (728_CR54) 2012; 109
J Heyd (728_CR60) 2003; 118
H-J Jia (728_CR48) 2018; 20
T Pandey (728_CR14) 2021; 103
A Jain (728_CR25) 2013; 1
X Mu (728_CR71) 2021; 7
K-AN Duerloo (728_CR12) 2012; 3
R Fei (728_CR8) 2016; 117
PE Blöchl (728_CR58) 1994; 50
HJ Monkhorst (728_CR61) 1976; 13
N Sanders (728_CR45) 2017; 17
R Hinchet (728_CR6) 2018; 21
C Lueng (728_CR51) 2000; 88
C Cui (728_CR5) 2018; 2
M Mehboudi (728_CR32) 2016; 16
L Liu (728_CR27) 2019; 166
R Bechmann (728_CR50) 1958; 110
L Dong (728_CR18) 2017; 11
Y Guo (728_CR46) 2018; 11
A-Y Lu (728_CR17) 2017; 12
DD Fong (728_CR1) 2004; 304
T Akamatsu (728_CR15) 2021; 372
S Nosé (728_CR29) 1984; 81
Y Pan (728_CR68) 2020; 14
WJ Hu (728_CR3) 2016; 7
M-H Zhao (728_CR52) 2004; 4
J Sipe (728_CR67) 2000; 61
A Gruverman (728_CR2) 2009; 9
R Kempt (728_CR34) 2020; 59
F Hulliger (728_CR35) 1965; 26
JP Perdew (728_CR59) 1996; 77
SM Young (728_CR43) 2015; 115
AD Oyedele (728_CR24) 2017; 139
J Lv (728_CR66) 2012; 137
S Zhang (728_CR20) 2015; 112
JH Jung (728_CR36) 2018; 18
AM Cook (728_CR55) 2017; 8
K Zhao (728_CR22) 2020; 11
AM Schankler (728_CR13) 2021; 12
MA Fraga (728_CR49) 2014; 20
Y Ding (728_CR28) 2013; 117
J Ibañez-Azpiroz (728_CR69) 2018; 97
C Xiao (728_CR31) 2018; 28
LZ Tan (728_CR56) 2019; 100
M Hellenbrandt (728_CR26) 2004; 10
728_CR21
W Wan (728_CR33) 2017; 111
Y Wang (728_CR65) 2012; 183
M Bykov (728_CR19) 2021; 15
T Rangel (728_CR11) 2017; 119
Y Shen (728_CR37) 2020; 3
References_xml – volume: 9
  start-page: 3539
  year: 2009
  end-page: 3543
  ident: CR2
  article-title: Tunneling electroresistance effect in ferroelectric tunnel junctions at the nanoscale
  publication-title: Nano Lett.
  doi: 10.1021/nl901754t
– volume: 117
  start-page: 246802
  year: 2016
  ident: CR7
  article-title: Structural phase transition and material properties of few-layer monochalcogenides
  publication-title: Phys. Rev. Lett.
  doi: 10.1103/PhysRevLett.117.246802
– volume: 4
  start-page: 587
  year: 2004
  end-page: 590
  ident: CR52
  article-title: Piezoelectric characterization of individual zinc oxide nanobelt probed by piezoresponse force microscope
  publication-title: Nano Lett.
  doi: 10.1021/nl035198a
– volume: 111
  start-page: 132904
  year: 2017
  ident: CR33
  article-title: Promising ferroelectricity in 2D group IV tellurides: A first-principles study
  publication-title: Appl. Phys. Lett.
  doi: 10.1063/1.4996171
– volume: 11
  start-page: 8242
  year: 2017
  end-page: 8248
  ident: CR18
  article-title: Large in-plane and vertical piezoelectricity in Janus transition metal dichalchogenides
  publication-title: ACS Nano
  doi: 10.1021/acsnano.7b03313
– volume: 59
  start-page: 9242
  year: 2020
  end-page: 9254
  ident: CR34
  article-title: Two‐dimensional noble-metal chalcogenides and phosphochalcogenides
  publication-title: Angew. Chem. Int. Ed.
  doi: 10.1002/anie.201914886
– volume: 17
  start-page: 7345
  year: 2017
  end-page: 7349
  ident: CR45
  article-title: Electronic and optical properties of two-dimensional GaN from first-principles
  publication-title: Nano Lett.
  doi: 10.1021/acs.nanolett.7b03003
– volume: 61
  start-page: 5337
  year: 2000
  ident: CR67
  article-title: Second-order optical response in semiconductors
  publication-title: Phys. Rev. B
  doi: 10.1103/PhysRevB.61.5337
– volume: 110
  start-page: 1060
  year: 1958
  ident: CR50
  article-title: Elastic and piezoelectric constants of alpha-quartz
  publication-title: Phys. Rev.
  doi: 10.1103/PhysRev.110.1060
– volume: 139
  start-page: 14090
  year: 2017
  end-page: 14097
  ident: CR24
  article-title: PdSe : Pentagonal two-dimensional layers with high air stability for electronics
  publication-title: J. Am. Chem. Soc.
  doi: 10.1021/jacs.7b04865
– volume: 3
  start-page: 2000027
  year: 2020
  ident: CR37
  article-title: Large out-of-plane second harmonic generation susceptibility in penta-ZnS sheet
  publication-title: Adv. Theor. Simul.
  doi: 10.1002/adts.202000027
– volume: 12
  start-page: 744
  year: 2017
  end-page: 749
  ident: CR17
  article-title: Janus monolayers of transition metal dichalcogenides
  publication-title: Nat. Nanotechnol.
  doi: 10.1038/nnano.2017.100
– volume: 117
  start-page: 18266
  year: 2013
  end-page: 18278
  ident: CR28
  article-title: Density functional theory study of the silicene-like SiX and XSi (X = B, C, N, Al, P) honeycomb lattices: The various buckled structures and versatile electronic properties
  publication-title: J. Phys. Chem. C
  doi: 10.1021/jp407666m
– volume: 137
  start-page: 084104
  year: 2012
  ident: CR66
  article-title: Particle-swarm structure prediction on clusters
  publication-title: J. Chem. Phys.
  doi: 10.1063/1.4746757
– volume: 140
  start-page: 109375
  year: 2020
  ident: CR47
  article-title: Tuning pure out-of-plane piezoelectric effect of penta-graphene: A first-principle study
  publication-title: J. Phys. Chem. Solids
  doi: 10.1016/j.jpcs.2020.109375
– volume: 117
  start-page: 097601
  year: 2016
  ident: CR8
  article-title: Ferroelectricity and phase transitions in monolayer group-IV monochalcogenides
  publication-title: Phys. Rev. Lett.
  doi: 10.1103/PhysRevLett.117.097601
– volume: 166
  start-page: 105
  year: 2019
  end-page: 110
  ident: CR27
  article-title: Computational prediction and characterization of two-dimensional pentagonal arsenopyrite FeAsS
  publication-title: Comp. Mater. Sci.
  doi: 10.1016/j.commatsci.2019.04.040
– volume: 13
  start-page: 5188
  year: 1976
  ident: CR61
  article-title: Special points for Brillouin-zone integrations
  publication-title: Phys. Rev. B
  doi: 10.1103/PhysRevB.13.5188
– ident: CR21
– volume: 7
  start-page: 1
  year: 2021
  end-page: 10
  ident: CR71
  article-title: Pure bulk orbital and spin photocurrent in two-dimensional ferroelectric materials
  publication-title: NPJ Comput. Mater
  doi: 10.1038/s41524-021-00531-7
– volume: 11
  start-page: 8192
  year: 2017
  end-page: 8198
  ident: CR16
  article-title: Janus monolayer transition-metal dichalcogenides
  publication-title: ACS Nano
  doi: 10.1021/acsnano.7b03186
– volume: 554
  start-page: 149499
  year: 2021
  ident: CR23
  article-title: 1, 2, 4-Azadiphosphole-based piezoelectric penta-CNP sheet with high spontaneous polarization
  publication-title: Appl. Sur. Sci.
  doi: 10.1016/j.apsusc.2021.149499
– volume: 47
  start-page: 1651
  year: 1993
  ident: CR62
  article-title: Theory of polarization of crystalline solids
  publication-title: Phys. Rev. B
  doi: 10.1103/PhysRevB.47.1651
– volume: 7
  start-page: 1
  year: 2016
  end-page: 9
  ident: CR3
  article-title: Optically controlled electroresistance and electrically controlled photovoltage in ferroelectric tunnel junctions
  publication-title: Nat. Commun.
– volume: 2
  start-page: 1
  year: 2016
  end-page: 12
  ident: CR53
  article-title: Shift current bulk photovoltaic effect in polar materials-hybrid and oxide perovskites and beyond
  publication-title: NPJ Comp. Mater
– volume: 97
  start-page: 245143
  year: 2018
  ident: CR69
  article-title: Ab initio calculation of the shift photocurrent by Wannier interpolation
  publication-title: Phys. Rev. B
  doi: 10.1103/PhysRevB.97.245143
– volume: 16
  start-page: 1704
  year: 2016
  end-page: 1712
  ident: CR32
  article-title: Two-dimensional disorder in black phosphorus and monochalcogenide monolayers
  publication-title: Nano Lett.
  doi: 10.1021/acs.nanolett.5b04613
– volume: 119
  start-page: 067402
  year: 2017
  ident: CR11
  article-title: Large bulk photovoltaic effect and spontaneous polarization of single-layer monochalcogenides
  publication-title: Phys. Rev. Lett.
  doi: 10.1103/PhysRevLett.119.067402
– volume: 3
  start-page: 2871
  year: 2012
  end-page: 2876
  ident: CR12
  article-title: Intrinsic piezoelectricity in two-dimensional materials
  publication-title: J. Phys. Chem. Lett.
  doi: 10.1021/jz3012436
– volume: 183
  start-page: 2063
  year: 2012
  end-page: 2070
  ident: CR65
  article-title: CALYPSO: A method for crystal structure prediction
  publication-title: Comput. Phys. Commun.
  doi: 10.1016/j.cpc.2012.05.008
– volume: 115
  start-page: 126803
  year: 2015
  ident: CR43
  article-title: Dirac semimetals in two dimensions
  publication-title: Phys. Rev. Lett.
  doi: 10.1103/PhysRevLett.115.126803
– volume: 11
  start-page: 1033
  year: 2018
  end-page: 1039
  ident: CR46
  article-title: Piezoelectric effects in surface-engineered two-dimensional group III nitrides
  publication-title: ACS Appl. Mater. Interfaces
  doi: 10.1021/acsami.8b17341
– volume: 15
  start-page: 13539
  year: 2021
  end-page: 13546
  ident: CR19
  article-title: Realization of an ideal Cairo tessellation in nickel diazenide NiN : High-pressure route to pentagonal 2D materials
  publication-title: ACS Nano
  doi: 10.1021/acsnano.1c04325
– volume: 82
  start-page: 094116
  year: 2010
  ident: CR64
  article-title: Crystal structure prediction via particle-swarm optimization
  publication-title: Phys. Rev. B
  doi: 10.1103/PhysRevB.82.094116
– volume: 50
  start-page: 17953
  year: 1994
  ident: CR58
  article-title: Projector augmented-wave method
  publication-title: Phys. Rev. B
  doi: 10.1103/PhysRevB.50.17953
– volume: 4
  start-page: eaar7720
  year: 2018
  ident: CR30
  article-title: Room temperature in-plane ferroelectricity in van der Waals In Se
  publication-title: Sci. Adv.
  doi: 10.1126/sciadv.aar7720
– volume: 88
  start-page: 245436
  year: 2013
  ident: CR42
  article-title: Large spin splitting in the conduction band of transition metal dichalcogenide monolayers
  publication-title: Phys. Rev. B
  doi: 10.1103/PhysRevB.88.245436
– volume: 118
  start-page: 8207
  year: 2003
  end-page: 8215
  ident: CR60
  article-title: Hybrid functionals based on a screened Coulomb potential
  publication-title: J. Chem. Phys.
  doi: 10.1063/1.1564060
– volume: 18
  start-page: 2759
  year: 2018
  end-page: 2765
  ident: CR36
  article-title: A rigorous method of calculating exfoliation energies from first principles
  publication-title: Nano Lett.
  doi: 10.1021/acs.nanolett.7b04201
– volume: 185
  start-page: 2309
  year: 2014
  end-page: 2310
  ident: CR70
  article-title: An updated version of wannier90: A tool for obtaining maximally-localised Wannier functions
  publication-title: Comput. Phys. Commun.
  doi: 10.1016/j.cpc.2014.05.003
– volume: 16
  start-page: 7910
  year: 2016
  end-page: 7914
  ident: CR41
  article-title: Auxetic and ferroelastic borophane: A novel 2D material with negative Possion’s ratio and switchable Dirac transport channels
  publication-title: Nano Lett.
  doi: 10.1021/acs.nanolett.6b04180
– volume: 21
  start-page: 611
  year: 2018
  end-page: 630
  ident: CR6
  article-title: Piezoelectric properties in two-dimensional materials: Simulations and experiments
  publication-title: Mater. Today
  doi: 10.1016/j.mattod.2018.01.031
– volume: 20
  start-page: 9
  year: 2014
  end-page: 21
  ident: CR49
  article-title: Wide bandgap semiconductor thin films for piezoelectric and piezoresistive MEMS sensors applied at high temperatures: an overview
  publication-title: Microsyst. Technol.
  doi: 10.1007/s00542-013-2029-z
– volume: 81
  start-page: 511
  year: 1984
  end-page: 519
  ident: CR29
  article-title: A unified formulation of the constant temperature molecular dynamics methods
  publication-title: J. Chem. Phys.
  doi: 10.1063/1.447334
– volume: 109
  start-page: 116601
  year: 2012
  ident: CR54
  article-title: First principles calculation of the shift current photovoltaic effect in ferroelectrics
  publication-title: Phys. Rev. Lett.
  doi: 10.1103/PhysRevLett.109.116601
– volume: 107
  start-page: 173104
  year: 2015
  ident: CR9
  article-title: Giant piezoelectricity of monolayer group IV monochalcogenides: SnSe, SnS, GeSe, and GeS
  publication-title: Appl. Phys. Lett.
  doi: 10.1063/1.4934750
– volume: 5
  start-page: 1
  year: 2014
  end-page: 7
  ident: CR39
  article-title: Negative Poisson’s ratio in single-layer black phosphorus
  publication-title: Nat. Commun.
  doi: 10.1038/ncomms5727
– volume: 100
  start-page: 085102
  year: 2019
  ident: CR56
  article-title: Upper limit on shift current generation in extended systems
  publication-title: Phys. Rev. B
  doi: 10.1103/PhysRevB.100.085102
– volume: 77
  start-page: 3865
  year: 1996
  ident: CR59
  article-title: Generalized gradient approximation made simple
  publication-title: Phys. Rev. Lett.
  doi: 10.1103/PhysRevLett.77.3865
– volume: 88
  start-page: 5360
  year: 2000
  end-page: 5363
  ident: CR51
  article-title: Piezoelectric coefficient of aluminum nitride and gallium nitride
  publication-title: J. Appl. Phys.
  doi: 10.1063/1.1317244
– volume: 103
  start-page: 235406
  year: 2021
  ident: CR14
  article-title: Flexoelectricity and transport properties of phosphorene nanoribbons under mechanical bending
  publication-title: Phys. Rev. B
  doi: 10.1103/PhysRevB.103.235406
– volume: 372
  start-page: 68
  year: 2021
  end-page: 72
  ident: CR15
  article-title: A van der Waals interface that creates in-plane polarization and a spontaneous photovoltaic effect
  publication-title: Science
  doi: 10.1126/science.aaz9146
– volume: 112
  start-page: 2372
  year: 2015
  end-page: 2377
  ident: CR20
  article-title: Penta-graphene: A new carbon allotrope
  publication-title: Proc. Nat. Acad. Sci. USA
  doi: 10.1073/pnas.1416591112
– volume: 28
  start-page: 1707383
  year: 2018
  ident: CR31
  article-title: Elemental ferroelectricity and antiferroelectricity in Group-V monolayer
  publication-title: Adv. Funct. Mater.
  doi: 10.1002/adfm.201707383
– volume: 2
  start-page: 1
  year: 2018
  end-page: 14
  ident: CR5
  article-title: Two-dimensional materials with piezoelectric and ferroelectric functionalities
  publication-title: NPJ 2D Mater. Appl
– volume: 17
  start-page: 772
  year: 2017
  end-page: 777
  ident: CR40
  article-title: Novel two-dimensional silicon dioxide with in-plane negative Poisson’s ratio
  publication-title: Nano Lett.
  doi: 10.1021/acs.nanolett.6b03921
– volume: 54
  start-page: 11169
  year: 1996
  ident: CR57
  article-title: Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
  publication-title: Phys. Rev. B
  doi: 10.1103/PhysRevB.54.11169
– volume: 14
  start-page: 014024
  year: 2020
  ident: CR68
  article-title: Toggling valley-spin locking and nonlinear optical properties of single-element multiferroic monolayers via light
  publication-title: Phys. Rev. Appl.
  doi: 10.1103/PhysRevApplied.14.014024
– volume: 11
  start-page: 3501
  year: 2020
  end-page: 3506
  ident: CR22
  article-title: Penta-BCN: A new ternary pentagonal monolayer with intrinsic piezoelectricity
  publication-title: J. Phys. Chem. Lett.
  doi: 10.1021/acs.jpclett.0c00824
– volume: 10
  start-page: 17
  year: 2004
  end-page: 22
  ident: CR26
  article-title: The inorganic crystal structure database (ICSD)—present and future
  publication-title: Crystallogr. Rev.
  doi: 10.1080/08893110410001664882
– volume: 8
  start-page: 1
  year: 2017
  end-page: 8
  ident: CR38
  article-title: Prediction of intrinsic two-dimensional ferroelectrics in In Se and other III –VI van der Waals materials
  publication-title: Nat. Commun.
  doi: 10.1038/ncomms14956
– volume: 26
  start-page: 639
  year: 1965
  end-page: 645
  ident: CR35
  article-title: Electrical properties of some nickel-group chalcogenides
  publication-title: J. Phys. Chem. Solids
  doi: 10.1016/0022-3697(65)90140-X
– volume: 78
  start-page: 134106
  year: 2008
  ident: CR63
  article-title: First-principles calculations of the ferroelastic transition between rutile-type and CaCl -type SiO at high pressures
  publication-title: Phys. Rev. B
  doi: 10.1103/PhysRevB.78.134106
– volume: 20
  start-page: 26288
  year: 2018
  end-page: 26296
  ident: CR48
  article-title: Piezoelectric and polarized enhancement by hydrofluorination of penta-graphene
  publication-title: Phys. Chem. Chem. Phys.
  doi: 10.1039/C8CP04010A
– volume: 304
  start-page: 1650
  year: 2004
  end-page: 1653
  ident: CR1
  article-title: Ferroelectricity in ultrathin perovskite films
  publication-title: Science
  doi: 10.1126/science.1098252
– volume: 349
  start-page: 1314
  year: 2015
  end-page: 1317
  ident: CR4
  article-title: Emergence of room-temperature ferroelectricity at reduced dimensions
  publication-title: Science
  doi: 10.1126/science.aaa6442
– volume: 8
  start-page: 1
  year: 2017
  end-page: 9
  ident: CR55
  article-title: Design principles for shift current photovoltaics
  publication-title: Nat. Commun
  doi: 10.1038/ncomms14176
– volume: 1
  start-page: 011002
  year: 2013
  ident: CR25
  article-title: Commentary: The Materials Project: A materials genome approach to accelerating materials innovation
  publication-title: APL Mater.
  doi: 10.1063/1.4812323
– volume: 120
  start-page: 207602
  year: 2018
  ident: CR10
  article-title: Mechanisms of pyroelectricity in three-and two-dimensional materials
  publication-title: Phys. Rev. Lett.
  doi: 10.1103/PhysRevLett.120.207602
– volume: 12
  start-page: 1244
  year: 2021
  end-page: 1249
  ident: CR13
  article-title: Large bulk piezophotovoltaic effect of monolayer 2H-MoS
  publication-title: J. Phys. Chem. Lett.
  doi: 10.1021/acs.jpclett.0c03503
– volume: 120
  start-page: 3993
  year: 2016
  end-page: 3998
  ident: CR44
  article-title: Beyond graphitic carbon nitride: Nitrogen-rich penta-CN sheet
  publication-title: J. Phys. Chem. C
  doi: 10.1021/acs.jpcc.5b12510
– volume: 137
  start-page: 084104
  year: 2012
  ident: 728_CR66
  publication-title: J. Chem. Phys.
  doi: 10.1063/1.4746757
– volume: 117
  start-page: 246802
  year: 2016
  ident: 728_CR7
  publication-title: Phys. Rev. Lett.
  doi: 10.1103/PhysRevLett.117.246802
– volume: 554
  start-page: 149499
  year: 2021
  ident: 728_CR23
  publication-title: Appl. Sur. Sci.
  doi: 10.1016/j.apsusc.2021.149499
– volume: 18
  start-page: 2759
  year: 2018
  ident: 728_CR36
  publication-title: Nano Lett.
  doi: 10.1021/acs.nanolett.7b04201
– volume: 11
  start-page: 3501
  year: 2020
  ident: 728_CR22
  publication-title: J. Phys. Chem. Lett.
  doi: 10.1021/acs.jpclett.0c00824
– volume: 109
  start-page: 116601
  year: 2012
  ident: 728_CR54
  publication-title: Phys. Rev. Lett.
  doi: 10.1103/PhysRevLett.109.116601
– volume: 8
  start-page: 1
  year: 2017
  ident: 728_CR38
  publication-title: Nat. Commun.
  doi: 10.1038/ncomms14956
– volume: 5
  start-page: 1
  year: 2014
  ident: 728_CR39
  publication-title: Nat. Commun.
  doi: 10.1038/ncomms5727
– volume: 77
  start-page: 3865
  year: 1996
  ident: 728_CR59
  publication-title: Phys. Rev. Lett.
  doi: 10.1103/PhysRevLett.77.3865
– volume: 107
  start-page: 173104
  year: 2015
  ident: 728_CR9
  publication-title: Appl. Phys. Lett.
  doi: 10.1063/1.4934750
– volume: 28
  start-page: 1707383
  year: 2018
  ident: 728_CR31
  publication-title: Adv. Funct. Mater.
  doi: 10.1002/adfm.201707383
– volume: 8
  start-page: 1
  year: 2017
  ident: 728_CR55
  publication-title: Nat. Commun
  doi: 10.1038/ncomms14176
– volume: 372
  start-page: 68
  year: 2021
  ident: 728_CR15
  publication-title: Science
  doi: 10.1126/science.aaz9146
– volume: 112
  start-page: 2372
  year: 2015
  ident: 728_CR20
  publication-title: Proc. Nat. Acad. Sci. USA
  doi: 10.1073/pnas.1416591112
– volume: 17
  start-page: 772
  year: 2017
  ident: 728_CR40
  publication-title: Nano Lett.
  doi: 10.1021/acs.nanolett.6b03921
– volume: 14
  start-page: 014024
  year: 2020
  ident: 728_CR68
  publication-title: Phys. Rev. Appl.
  doi: 10.1103/PhysRevApplied.14.014024
– volume: 54
  start-page: 11169
  year: 1996
  ident: 728_CR57
  publication-title: Phys. Rev. B
  doi: 10.1103/PhysRevB.54.11169
– volume: 117
  start-page: 097601
  year: 2016
  ident: 728_CR8
  publication-title: Phys. Rev. Lett.
  doi: 10.1103/PhysRevLett.117.097601
– volume: 183
  start-page: 2063
  year: 2012
  ident: 728_CR65
  publication-title: Comput. Phys. Commun.
  doi: 10.1016/j.cpc.2012.05.008
– volume: 140
  start-page: 109375
  year: 2020
  ident: 728_CR47
  publication-title: J. Phys. Chem. Solids
  doi: 10.1016/j.jpcs.2020.109375
– volume: 349
  start-page: 1314
  year: 2015
  ident: 728_CR4
  publication-title: Science
  doi: 10.1126/science.aaa6442
– volume: 10
  start-page: 17
  year: 2004
  ident: 728_CR26
  publication-title: Crystallogr. Rev.
  doi: 10.1080/08893110410001664882
– volume: 88
  start-page: 245436
  year: 2013
  ident: 728_CR42
  publication-title: Phys. Rev. B
  doi: 10.1103/PhysRevB.88.245436
– volume: 47
  start-page: 1651
  year: 1993
  ident: 728_CR62
  publication-title: Phys. Rev. B
  doi: 10.1103/PhysRevB.47.1651
– volume: 16
  start-page: 7910
  year: 2016
  ident: 728_CR41
  publication-title: Nano Lett.
  doi: 10.1021/acs.nanolett.6b04180
– volume: 12
  start-page: 744
  year: 2017
  ident: 728_CR17
  publication-title: Nat. Nanotechnol.
  doi: 10.1038/nnano.2017.100
– volume: 4
  start-page: eaar7720
  year: 2018
  ident: 728_CR30
  publication-title: Sci. Adv.
  doi: 10.1126/sciadv.aar7720
– ident: 728_CR21
– volume: 7
  start-page: 1
  year: 2021
  ident: 728_CR71
  publication-title: NPJ Comput. Mater
  doi: 10.1038/s41524-021-00531-7
– volume: 4
  start-page: 587
  year: 2004
  ident: 728_CR52
  publication-title: Nano Lett.
  doi: 10.1021/nl035198a
– volume: 115
  start-page: 126803
  year: 2015
  ident: 728_CR43
  publication-title: Phys. Rev. Lett.
  doi: 10.1103/PhysRevLett.115.126803
– volume: 20
  start-page: 9
  year: 2014
  ident: 728_CR49
  publication-title: Microsyst. Technol.
  doi: 10.1007/s00542-013-2029-z
– volume: 12
  start-page: 1244
  year: 2021
  ident: 728_CR13
  publication-title: J. Phys. Chem. Lett.
  doi: 10.1021/acs.jpclett.0c03503
– volume: 17
  start-page: 7345
  year: 2017
  ident: 728_CR45
  publication-title: Nano Lett.
  doi: 10.1021/acs.nanolett.7b03003
– volume: 3
  start-page: 2871
  year: 2012
  ident: 728_CR12
  publication-title: J. Phys. Chem. Lett.
  doi: 10.1021/jz3012436
– volume: 139
  start-page: 14090
  year: 2017
  ident: 728_CR24
  publication-title: J. Am. Chem. Soc.
  doi: 10.1021/jacs.7b04865
– volume: 26
  start-page: 639
  year: 1965
  ident: 728_CR35
  publication-title: J. Phys. Chem. Solids
  doi: 10.1016/0022-3697(65)90140-X
– volume: 2
  start-page: 1
  year: 2016
  ident: 728_CR53
  publication-title: NPJ Comp. Mater
  doi: 10.1038/s41524-016-0001-z
– volume: 50
  start-page: 17953
  year: 1994
  ident: 728_CR58
  publication-title: Phys. Rev. B
  doi: 10.1103/PhysRevB.50.17953
– volume: 78
  start-page: 134106
  year: 2008
  ident: 728_CR63
  publication-title: Phys. Rev. B
  doi: 10.1103/PhysRevB.78.134106
– volume: 2
  start-page: 1
  year: 2018
  ident: 728_CR5
  publication-title: NPJ 2D Mater. Appl
  doi: 10.1038/s41699-017-0046-y
– volume: 3
  start-page: 2000027
  year: 2020
  ident: 728_CR37
  publication-title: Adv. Theor. Simul.
  doi: 10.1002/adts.202000027
– volume: 11
  start-page: 8242
  year: 2017
  ident: 728_CR18
  publication-title: ACS Nano
  doi: 10.1021/acsnano.7b03313
– volume: 13
  start-page: 5188
  year: 1976
  ident: 728_CR61
  publication-title: Phys. Rev. B
  doi: 10.1103/PhysRevB.13.5188
– volume: 61
  start-page: 5337
  year: 2000
  ident: 728_CR67
  publication-title: Phys. Rev. B
  doi: 10.1103/PhysRevB.61.5337
– volume: 11
  start-page: 8192
  year: 2017
  ident: 728_CR16
  publication-title: ACS Nano
  doi: 10.1021/acsnano.7b03186
– volume: 118
  start-page: 8207
  year: 2003
  ident: 728_CR60
  publication-title: J. Chem. Phys.
  doi: 10.1063/1.1564060
– volume: 1
  start-page: 011002
  year: 2013
  ident: 728_CR25
  publication-title: APL Mater.
  doi: 10.1063/1.4812323
– volume: 111
  start-page: 132904
  year: 2017
  ident: 728_CR33
  publication-title: Appl. Phys. Lett.
  doi: 10.1063/1.4996171
– volume: 120
  start-page: 3993
  year: 2016
  ident: 728_CR44
  publication-title: J. Phys. Chem. C
  doi: 10.1021/acs.jpcc.5b12510
– volume: 21
  start-page: 611
  year: 2018
  ident: 728_CR6
  publication-title: Mater. Today
  doi: 10.1016/j.mattod.2018.01.031
– volume: 119
  start-page: 067402
  year: 2017
  ident: 728_CR11
  publication-title: Phys. Rev. Lett.
  doi: 10.1103/PhysRevLett.119.067402
– volume: 97
  start-page: 245143
  year: 2018
  ident: 728_CR69
  publication-title: Phys. Rev. B
  doi: 10.1103/PhysRevB.97.245143
– volume: 7
  start-page: 1
  year: 2016
  ident: 728_CR3
  publication-title: Nat. Commun.
– volume: 15
  start-page: 13539
  year: 2021
  ident: 728_CR19
  publication-title: ACS Nano
  doi: 10.1021/acsnano.1c04325
– volume: 304
  start-page: 1650
  year: 2004
  ident: 728_CR1
  publication-title: Science
  doi: 10.1126/science.1098252
– volume: 166
  start-page: 105
  year: 2019
  ident: 728_CR27
  publication-title: Comp. Mater. Sci.
  doi: 10.1016/j.commatsci.2019.04.040
– volume: 110
  start-page: 1060
  year: 1958
  ident: 728_CR50
  publication-title: Phys. Rev.
  doi: 10.1103/PhysRev.110.1060
– volume: 9
  start-page: 3539
  year: 2009
  ident: 728_CR2
  publication-title: Nano Lett.
  doi: 10.1021/nl901754t
– volume: 185
  start-page: 2309
  year: 2014
  ident: 728_CR70
  publication-title: Comput. Phys. Commun.
  doi: 10.1016/j.cpc.2014.05.003
– volume: 117
  start-page: 18266
  year: 2013
  ident: 728_CR28
  publication-title: J. Phys. Chem. C
  doi: 10.1021/jp407666m
– volume: 81
  start-page: 511
  year: 1984
  ident: 728_CR29
  publication-title: J. Chem. Phys.
  doi: 10.1063/1.447334
– volume: 82
  start-page: 094116
  year: 2010
  ident: 728_CR64
  publication-title: Phys. Rev. B
  doi: 10.1103/PhysRevB.82.094116
– volume: 100
  start-page: 085102
  year: 2019
  ident: 728_CR56
  publication-title: Phys. Rev. B
  doi: 10.1103/PhysRevB.100.085102
– volume: 11
  start-page: 1033
  year: 2018
  ident: 728_CR46
  publication-title: ACS Appl. Mater. Interfaces
  doi: 10.1021/acsami.8b17341
– volume: 20
  start-page: 26288
  year: 2018
  ident: 728_CR48
  publication-title: Phys. Chem. Chem. Phys.
  doi: 10.1039/C8CP04010A
– volume: 88
  start-page: 5360
  year: 2000
  ident: 728_CR51
  publication-title: J. Appl. Phys.
  doi: 10.1063/1.1317244
– volume: 120
  start-page: 207602
  year: 2018
  ident: 728_CR10
  publication-title: Phys. Rev. Lett.
  doi: 10.1103/PhysRevLett.120.207602
– volume: 103
  start-page: 235406
  year: 2021
  ident: 728_CR14
  publication-title: Phys. Rev. B
  doi: 10.1103/PhysRevB.103.235406
– volume: 16
  start-page: 1704
  year: 2016
  ident: 728_CR32
  publication-title: Nano Lett.
  doi: 10.1021/acs.nanolett.5b04613
– volume: 59
  start-page: 9242
  year: 2020
  ident: 728_CR34
  publication-title: Angew. Chem. Int. Ed.
  doi: 10.1002/anie.201914886
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Snippet Two-dimensional (2D) materials entirely composed of pentagon motifs are of interest for their wide applications. Here, we demonstrate that in-plane polar...
Abstract Two-dimensional (2D) materials entirely composed of pentagon motifs are of interest for their wide applications. Here, we demonstrate that in-plane...
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SubjectTerms 639/301/119
639/301/357
Characterization and Evaluation of Materials
Chemistry and Materials Science
Computational Intelligence
Electric polarization
Ferroelectric materials
Ferroelectricity
First principles
High-throughput screening
Materials Science
Mathematical and Computational Engineering
Mathematical and Computational Physics
Mathematical Modeling and Industrial Mathematics
Metal compounds
Monolayers
Phase transitions
Piezoelectricity
Screening
Theoretical
Transition metal compounds
Two dimensional materials
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Title Screening transition metal-based polar pentagonal monolayers with large piezoelectricity and shift current
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