期刊
CURRENT APPLIED PHYSICS
卷 13, 期 5, 页码 803-807出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cap.2012.10.013
关键词
MgO(111); Graphene; Density functional theory
资金
- Priority Research Centers Program [2012-0005859]
- Converging Research Center Program [2012K001310]
- Korea Institute of Science and Technology (KIST) through the National Research Foundation of Korea (NRF) [2E22121]
- Ministry of Education, Science and Technology (MEST)
Given the recent excitement over the truly two-dimensional carbon super material - graphene, there is now much effort and focus on the various possibilities of engineering the band gap of graphene for its device applications. One possible and promising route will be to grow graphene directly on some nonmetallic substrates. In this paper, we address the atomic and electronic structure of various graphene structures on the polar MgO(111) using first-principles density-functional theory (DFT) calculations. We find that graphene generally interacts strongly with the O-terminated polar oxide surface, forming strong chemical bonds, inferred from both energetics and detailed density-of-states analysis. We compare our theoretical findings with available experimental results, offering a possible direction for future band gap engineering of graphene on such oxide substrates. (C) 2012 Elsevier B. V. All rights reserved.
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