Abstract
Relative stabilities and electronic structure of graphene/h-BN superlattices are discussed in the framework of the density functional theory. Most importantly, relative stabilities between commensurate and incommensurate superlattices are studied. Commensurate graphene/h-BN monolayer superlattices are found to be definitely more stable than incommensurate superlattices. In graphene/h-BN bilayer superlattices, commensurate superlattices are found to be slightly more stable than incommensurate superlattices. Results also imply that a finite pressure can induce transition from an incommensurate superlattice to a commensurate superlattice.
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Acknowledgments
Numerical calculations were carried out on TSUBAME 2.0 at Tokyo Institute of Technology. This work was supported by the Global Center of Excellence Program by the Ministry of Education, Culture, Sports, Science and Technology (MEXT), Japan through the “Nanoscience and Quantum Physics” project of Tokyo Institute of Technology, Grant-in-Aid for Scientific Research on Priority Area (MEXT), “Carbon Nanotube Nano-Electronics”, and Elements Science and Technology Project (MEXT)
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Sakai, Y., Saito, S. Geometries and Electronic Structure of Graphene and Hexagonal BN Superlattices. MRS Online Proceedings Library 1407, 455 (2012). https://doi.org/10.1557/opl.2012.455
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DOI: https://doi.org/10.1557/opl.2012.455