Anomalous Stabilization in Nitrogen-Doped Graphene

Structural stability and electronic structure of homogeneously arranged nitrogen-doped graphene have been investigated using first-principles calculations within the density functional theory. The structures of the homogeneously doped graphene are uniquely specified by the chiral index (n,m) inheren...

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Published inJournal of physical chemistry. C Vol. 119; no. 11; pp. 6288 - 6292
Main Authors Umeki, Tsuguto, Akaishi, Akira, Ichikawa, Akihide, Nakamura, Jun
Format Journal Article
LanguageEnglish
Published American Chemical Society 19.03.2015
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Abstract Structural stability and electronic structure of homogeneously arranged nitrogen-doped graphene have been investigated using first-principles calculations within the density functional theory. The structures of the homogeneously doped graphene are uniquely specified by the chiral index (n,m) inherent in each model and by the doping configurations. While the formation energy increases in proportional to the nitrogen density, there are specific arrangements for which the formation energies become lower compared to the proportional trend. Such an anomalous stabilization has been found in the honeycomb-type configuration with the chiral index (n,m) which satisfies the relation n – m = 3 l +2­( l = 0, 1, ...). This stabilization is originated from the lowering of the one-electron energy with the band gap formation, which is attributed to the decoupling of the degenerate states.
AbstractList Structural stability and electronic structure of homogeneously arranged nitrogen-doped graphene have been investigated using first-principles calculations within the density functional theory. The structures of the homogeneously doped graphene are uniquely specified by the chiral index (n,m) inherent in each model and by the doping configurations. While the formation energy increases in proportional to the nitrogen density, there are specific arrangements for which the formation energies become lower compared to the proportional trend. Such an anomalous stabilization has been found in the honeycomb-type configuration with the chiral index (n,m) which satisfies the relation n – m = 3 l +2­( l = 0, 1, ...). This stabilization is originated from the lowering of the one-electron energy with the band gap formation, which is attributed to the decoupling of the degenerate states.
Author Akaishi, Akira
Nakamura, Jun
Umeki, Tsuguto
Ichikawa, Akihide
AuthorAffiliation CREST, Japan Science and Technology Agency
Department of Engineering Science
The University of Electro-Communications (UEC-Tokyo)
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  fullname: Umeki, Tsuguto
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  surname: Akaishi
  fullname: Akaishi, Akira
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  fullname: Ichikawa, Akihide
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  surname: Nakamura
  fullname: Nakamura, Jun
  email: junj@ee.uec.ac.jp
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Cites_doi 10.1126/science.1130681
10.1016/j.matlet.2012.04.033
10.1016/j.physleta.2010.12.050
10.1016/0925-9635(94)05265-4
10.1103/PhysRevB.45.13244
10.1103/PhysRevLett.105.037002
10.1103/PhysRevB.72.205429
10.1103/PhysRevB.67.092406
10.1103/PhysRevLett.93.177003
10.1016/j.cpc.2009.07.007
10.1524/zkri.220.5.558.65066
10.1103/PhysRevLett.102.195505
10.1126/science.1208759
10.1063/1.2907977
10.1103/PhysRevB.43.1993
10.1103/PhysRevB.85.165439
10.1063/1.3368697
10.1021/nl401781d
10.1103/PhysRevB.86.035436
10.1103/PhysRev.140.A1133
10.1063/1.4820820
10.1021/nl803279t
10.1016/j.ssc.2008.02.024
10.1021/nn901850u
10.1021/jp201991j
10.1021/nl2031037
10.1016/j.jpowsour.2008.10.064
10.1103/PhysRevB.86.075401
10.1126/science.1102896
10.1038/srep00586
10.1016/j.susc.2006.01.124
10.1021/nl0731872
10.1103/PhysRevB.89.115408
10.1021/nl103079j
10.1103/PhysRevB.83.155445
10.1021/nn3005262
10.1103/PhysRevB.87.165401
10.1103/PhysRevB.76.115409
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References Nakamura J. (ref15/cit15) 2005; 72
Lin Y.-C. (ref23/cit23) 2010; 96
Xiang H. J. (ref29/cit29) 2012; 2
Robertson J. (ref38/cit38) 1995; 4
Hou Z. (ref28/cit28) 2012; 85
Saito K. (ref3/cit3) 2007; 76
Lv R. (ref7/cit7) 2012; 78
Cruz-Silva E. (ref13/cit13) 2011; 83
Kohn W. (ref33/cit33) 1965; 140
Yokomizo Y. (ref17/cit17) 2013; 103
Tang Y.-B. (ref25/cit25) 2012; 6
Bolotin K. (ref2/cit2) 2008; 146
Zhao L. (ref20/cit20) 2011; 333
Hou Z. (ref30/cit30) 2013; 87
Perdew J. P. (ref36/cit36) 1992; 45
Troullier N. (ref37/cit37) 1991; 43
Kondo T. (ref32/cit32) 2012; 86
Wei D. (ref18/cit18) 2009; 9
Novoselov K. S. (ref1/cit1) 2004; 306
Ghosh S. (ref5/cit5) 2008; 92
Jin C. (ref12/cit12) 2009; 102
Balandin A. A. (ref4/cit4) 2008; 8
Usachov D. (ref19/cit19) 2011; 11
Niwa H. (ref9/cit9) 2009; 187
Koch R. J. (ref31/cit31) 2012; 86
Gonze X. (ref34/cit34) 2005; 220
Kusakabe K. (ref16/cit16) 2003; 67
Zhang L. (ref11/cit11) 2011; 115
Deretzis I. (ref39/cit39) 2014; 89
Yanagisawa H. (ref27/cit27) 2006; 600
Yanagisawa H. (ref26/cit26) 2004; 93
Ohta T. (ref6/cit6) 2006; 313
Qu L. (ref10/cit10) 2010; 4
Guo B. (ref22/cit22) 2010; 10
Gonze X. (ref35/cit35) 2009; 180
Huang B. (ref14/cit14) 2011; 375
Lv R. (ref21/cit21) 2012; 2
Zhao L. (ref24/cit24) 2013; 13
Savini G. (ref8/cit8) 2010; 105
References_xml – volume: 313
  start-page: 951
  year: 2006
  ident: ref6/cit6
  publication-title: Science
  doi: 10.1126/science.1130681
  contributor:
    fullname: Ohta T.
– volume: 78
  start-page: 209
  year: 2012
  ident: ref7/cit7
  publication-title: Mater. Lett.
  doi: 10.1016/j.matlet.2012.04.033
  contributor:
    fullname: Lv R.
– volume: 375
  start-page: 845
  year: 2011
  ident: ref14/cit14
  publication-title: Phys. Lett. A
  doi: 10.1016/j.physleta.2010.12.050
  contributor:
    fullname: Huang B.
– volume: 4
  start-page: 441
  year: 1995
  ident: ref38/cit38
  publication-title: Diam. Relat. Mater.
  doi: 10.1016/0925-9635(94)05265-4
  contributor:
    fullname: Robertson J.
– volume: 45
  start-page: 13244
  year: 1992
  ident: ref36/cit36
  publication-title: Phys. Rev. B
  doi: 10.1103/PhysRevB.45.13244
  contributor:
    fullname: Perdew J. P.
– volume: 105
  start-page: 037002
  year: 2010
  ident: ref8/cit8
  publication-title: Phys. Rev. Lett.
  doi: 10.1103/PhysRevLett.105.037002
  contributor:
    fullname: Savini G.
– volume: 72
  start-page: 205429
  year: 2005
  ident: ref15/cit15
  publication-title: Phys. Rev. B
  doi: 10.1103/PhysRevB.72.205429
  contributor:
    fullname: Nakamura J.
– volume: 67
  start-page: 092406
  year: 2003
  ident: ref16/cit16
  publication-title: Phys. Rev. B
  doi: 10.1103/PhysRevB.67.092406
  contributor:
    fullname: Kusakabe K.
– volume: 93
  start-page: 177003
  year: 2004
  ident: ref26/cit26
  publication-title: Phys. Rev. Lett.
  doi: 10.1103/PhysRevLett.93.177003
  contributor:
    fullname: Yanagisawa H.
– volume: 180
  start-page: 2582
  year: 2009
  ident: ref35/cit35
  publication-title: Comput. Phys. Commun.
  doi: 10.1016/j.cpc.2009.07.007
  contributor:
    fullname: Gonze X.
– volume: 220
  start-page: 558
  year: 2005
  ident: ref34/cit34
  publication-title: Z. Kristallogr.
  doi: 10.1524/zkri.220.5.558.65066
  contributor:
    fullname: Gonze X.
– volume: 102
  start-page: 195505
  year: 2009
  ident: ref12/cit12
  publication-title: Phys. Rev. Lett.
  doi: 10.1103/PhysRevLett.102.195505
  contributor:
    fullname: Jin C.
– volume: 333
  start-page: 999
  year: 2011
  ident: ref20/cit20
  publication-title: Science
  doi: 10.1126/science.1208759
  contributor:
    fullname: Zhao L.
– volume: 2
  start-page: 011003
  year: 2012
  ident: ref29/cit29
  publication-title: Phys. Rev. X
  contributor:
    fullname: Xiang H. J.
– volume: 92
  start-page: 151911
  year: 2008
  ident: ref5/cit5
  publication-title: Appl. Phys. Lett.
  doi: 10.1063/1.2907977
  contributor:
    fullname: Ghosh S.
– volume: 43
  start-page: 1993
  year: 1991
  ident: ref37/cit37
  publication-title: Phys. Rev. B
  doi: 10.1103/PhysRevB.43.1993
  contributor:
    fullname: Troullier N.
– volume: 85
  start-page: 165439
  year: 2012
  ident: ref28/cit28
  publication-title: Phys. Rev. B
  doi: 10.1103/PhysRevB.85.165439
  contributor:
    fullname: Hou Z.
– volume: 96
  start-page: 133110
  year: 2010
  ident: ref23/cit23
  publication-title: Appl. Phys. Lett.
  doi: 10.1063/1.3368697
  contributor:
    fullname: Lin Y.-C.
– volume: 13
  start-page: 4659
  year: 2013
  ident: ref24/cit24
  publication-title: Nano Lett.
  doi: 10.1021/nl401781d
  contributor:
    fullname: Zhao L.
– volume: 86
  start-page: 035436
  year: 2012
  ident: ref32/cit32
  publication-title: Phys. Rev. B
  doi: 10.1103/PhysRevB.86.035436
  contributor:
    fullname: Kondo T.
– volume: 140
  start-page: A1133
  year: 1965
  ident: ref33/cit33
  publication-title: Phys. Rev.
  doi: 10.1103/PhysRev.140.A1133
  contributor:
    fullname: Kohn W.
– volume: 103
  start-page: 113901
  year: 2013
  ident: ref17/cit17
  publication-title: Appl. Phys. Lett.
  doi: 10.1063/1.4820820
  contributor:
    fullname: Yokomizo Y.
– volume: 9
  start-page: 1752
  year: 2009
  ident: ref18/cit18
  publication-title: Nano Lett.
  doi: 10.1021/nl803279t
  contributor:
    fullname: Wei D.
– volume: 146
  start-page: 351
  year: 2008
  ident: ref2/cit2
  publication-title: Solid State Commun.
  doi: 10.1016/j.ssc.2008.02.024
  contributor:
    fullname: Bolotin K.
– volume: 4
  start-page: 1321
  year: 2010
  ident: ref10/cit10
  publication-title: ACS Nano
  doi: 10.1021/nn901850u
  contributor:
    fullname: Qu L.
– volume: 115
  start-page: 11170
  year: 2011
  ident: ref11/cit11
  publication-title: J. Phys. Chem. C
  doi: 10.1021/jp201991j
  contributor:
    fullname: Zhang L.
– volume: 11
  start-page: 5401
  year: 2011
  ident: ref19/cit19
  publication-title: Nano Lett.
  doi: 10.1021/nl2031037
  contributor:
    fullname: Usachov D.
– volume: 187
  start-page: 93
  year: 2009
  ident: ref9/cit9
  publication-title: J. Power Sources
  doi: 10.1016/j.jpowsour.2008.10.064
  contributor:
    fullname: Niwa H.
– volume: 86
  start-page: 075401
  year: 2012
  ident: ref31/cit31
  publication-title: Phys. Rev. B
  doi: 10.1103/PhysRevB.86.075401
  contributor:
    fullname: Koch R. J.
– volume: 306
  start-page: 666
  year: 2004
  ident: ref1/cit1
  publication-title: Science
  doi: 10.1126/science.1102896
  contributor:
    fullname: Novoselov K. S.
– volume: 2
  start-page: 586
  year: 2012
  ident: ref21/cit21
  publication-title: Sci. Rep.
  doi: 10.1038/srep00586
  contributor:
    fullname: Lv R.
– volume: 600
  start-page: 4072
  year: 2006
  ident: ref27/cit27
  publication-title: Surf. Sci.
  doi: 10.1016/j.susc.2006.01.124
  contributor:
    fullname: Yanagisawa H.
– volume: 8
  start-page: 902
  year: 2008
  ident: ref4/cit4
  publication-title: Nano Lett.
  doi: 10.1021/nl0731872
  contributor:
    fullname: Balandin A. A.
– volume: 89
  start-page: 115408
  year: 2014
  ident: ref39/cit39
  publication-title: Phys. Rev. B
  doi: 10.1103/PhysRevB.89.115408
  contributor:
    fullname: Deretzis I.
– volume: 10
  start-page: 4975
  year: 2010
  ident: ref22/cit22
  publication-title: Nano Lett.
  doi: 10.1021/nl103079j
  contributor:
    fullname: Guo B.
– volume: 83
  start-page: 155445
  year: 2011
  ident: ref13/cit13
  publication-title: Phys. Rev. B
  doi: 10.1103/PhysRevB.83.155445
  contributor:
    fullname: Cruz-Silva E.
– volume: 6
  start-page: 1970
  year: 2012
  ident: ref25/cit25
  publication-title: ACS Nano
  doi: 10.1021/nn3005262
  contributor:
    fullname: Tang Y.-B.
– volume: 87
  start-page: 165401
  year: 2013
  ident: ref30/cit30
  publication-title: Phys. Rev. B
  doi: 10.1103/PhysRevB.87.165401
  contributor:
    fullname: Hou Z.
– volume: 76
  start-page: 115409
  year: 2007
  ident: ref3/cit3
  publication-title: Phys. Rev. B
  doi: 10.1103/PhysRevB.76.115409
  contributor:
    fullname: Saito K.
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