Electronic structure and band-gap modulation of graphene via substrate surface chemistry

被引:164
作者
Shemella, Philip [1 ]
Nayak, Saroj K. [1 ]
机构
[1] Rensselaer Polytech Inst, Dept Phys Appl Phys & Astron, Troy, NY 12180 USA
关键词
density functional theory; energy gap; monolayers; surface chemistry; graphene; TOTAL-ENERGY CALCULATIONS; AUGMENTED-WAVE METHOD; ULTRASOFT PSEUDOPOTENTIALS; EPITAXIAL GRAPHENE; MOLECULAR-DYNAMICS; BILAYER GRAPHENE; SINGLE-LAYER; BASIS-SET; SEMICONDUCTORS; TRANSISTORS;
D O I
10.1063/1.3070238
中图分类号
O59 [应用物理学];
学科分类号
摘要
We have studied the electronic structure of graphene deposited on a SiO2 surface using density functional methods. The band structure of the graphene monolayer strongly depends on surface characteristics of the underlying SiO2 surface; for an oxygen-terminated surface, the monolayer exhibits a finite energy band gap while the band gap is closed when the oxygen atoms on the substrate are passivated with hydrogen atoms. We find that at least a graphene bilayer is required for a near zero energy gap when deposited on a substrate without H-passivation. Our results are discussed in the light of recent experiments.
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页数:3
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共 39 条
[1]   Electronic structure and stability of semiconducting graphene nanoribbons [J].
Barone, Veronica ;
Hod, Oded ;
Scuseria, Gustavo E. .
NANO LETTERS, 2006, 6 (12) :2748-2754
[2]   PROJECTOR AUGMENTED-WAVE METHOD [J].
BLOCHL, PE .
PHYSICAL REVIEW B, 1994, 50 (24) :17953-17979
[3]   The effect of substrates on the Raman spectrum of graphene: Graphene-on-sapphire and graphene-on-glass [J].
Calizo, Irene ;
Bao, Wenzhong ;
Miao, Feng ;
Lau, Chun Ning ;
Balandin, Alexander A. .
APPLIED PHYSICS LETTERS, 2007, 91 (20)
[4]   Biased bilayer graphene: Semiconductor with a gap tunable by the electric field effect [J].
Castro, Eduardo V. ;
Novoselov, K. S. ;
Morozov, S. V. ;
Peres, N. M. R. ;
Dos Santos, J. M. B. Lopes ;
Nilsson, Johan ;
Guinea, F. ;
Geim, A. K. ;
Castro Neto, A. H. .
PHYSICAL REVIEW LETTERS, 2007, 99 (21)
[5]   Graphene nano-ribbon electronics [J].
Chen, Zhihong ;
Lin, Yu-Ming ;
Rooks, Michael J. ;
Avouris, Phaedon .
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 2007, 40 (02) :228-232
[6]   Spatially resolved raman spectroscopy of single- and few-layer graphene [J].
Graf, D. ;
Molitor, F. ;
Ensslin, K. ;
Stampfer, C. ;
Jungen, A. ;
Hierold, C. ;
Wirtz, L. .
NANO LETTERS, 2007, 7 (02) :238-242
[7]   Energy band-gap engineering of graphene nanoribbons [J].
Han, Melinda Y. ;
Oezyilmaz, Barbaros ;
Zhang, Yuanbo ;
Kim, Philip .
PHYSICAL REVIEW LETTERS, 2007, 98 (20)
[8]   INHOMOGENEOUS ELECTRON-GAS [J].
RAJAGOPAL, AK ;
CALLAWAY, J .
PHYSICAL REVIEW B, 1973, 7 (05) :1912-1919
[9]   VMD: Visual molecular dynamics [J].
Humphrey, W ;
Dalke, A ;
Schulten, K .
JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 1996, 14 (01) :33-38
[10]   Atomic structure of graphene on SiO2 [J].
Ishigami, Masa ;
Chen, J. H. ;
Cullen, W. G. ;
Fuhrer, M. S. ;
Williams, E. D. .
NANO LETTERS, 2007, 7 (06) :1643-1648