期刊
APPLIED PHYSICS LETTERS
卷 94, 期 3, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.3070238
关键词
density functional theory; energy gap; monolayers; surface chemistry; graphene
资金
- IFC
- CCNI
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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