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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