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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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