Electronic properties of boron- and nitrogen-doped graphene: a first principles study
Effect of doping of graphene either by boron (B), nitrogen (N), or co-doped by B and N is studied by density functional theory. Our extensive band structure and density of states calculations indicate that upon doping by N (electron doping), the Dirac point in the graphene band structure shifts belo...
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Published in | Journal of nanoparticle research : an interdisciplinary forum for nanoscale science and technology Vol. 14; no. 8; pp. 1 - 5 |
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Main Authors | , |
Format | Journal Article |
Language | English |
Published |
Dordrecht
Springer Netherlands
01.08.2012
Springer Nature B.V |
Subjects | |
Online Access | Get full text |
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Summary: | Effect of doping of graphene either by boron (B), nitrogen (N), or co-doped by B and N is studied by density functional theory. Our extensive band structure and density of states calculations indicate that upon doping by N (electron doping), the Dirac point in the graphene band structure shifts below the Fermi level and an energy gap appears at the high symmetric
K
-point. On the other hand, by B (hole doping), the Dirac point shifts above the Fermi level and a gap appears. Upon co-doping of graphene by B and N, the energy gap between valence and conduction bands appears at Fermi level and the system behaves as narrow gap semiconductor. Obtained results are found to be in well agreement with available experimental findings. |
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Bibliography: | ObjectType-Article-2 SourceType-Scholarly Journals-1 ObjectType-Feature-1 content type line 23 |
ISSN: | 1388-0764 1572-896X |
DOI: | 10.1007/s11051-012-1059-2 |