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.
Bibliographical noteFunding Information:
This research was supported by Priority Research Centers Program ( 2012-0005859 ), the Converging Research Center Program ( 2012K001310 ), as well as an institutional research program of the Korea Institute of Science and Technology (KIST) (Contract No. 2E22121) through the National Research Foundation of Korea (NRF) funded by the Ministry of Education, Science and Technology (MEST).
All Science Journal Classification (ASJC) codes
- Materials Science(all)
- Physics and Astronomy(all)