Polar oxide substrates for graphene growth: A first-principles investigation of graphene on MgO(111) |
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Authors: | Kyung-Ah Min Jinwoo Park Junga Ryou Suklyun Hong Aloysius Soon |
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Institution: | 1. Department of Physics and Graphene Research Institute, Sejong University, Seoul 143-747, Republic of Korea;2. Department of Materials Science & Engineering, Yonsei University, Seoul 120-749, Republic of Korea |
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Abstract: | 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 non-metallic 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. |
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