关键词: 石墨烯, 电子结构, 第一原理

Abstract:

The electronic properties of boron nitridegraphene hybrid single atomic layers were investigated with the help of the first principle based on density functional theory. The calculation results show that midgap states will be induced in the band structures when the triangular h-BN or triangular graphene is embedded in graphene or h-BN. The midgap states are closely related with the configuration of hybrid nanostructures, and these hybrid nanostructures produce the semiconducting  conducting transition. Hence, the electronic structures can be tuned by controlling the hybrid ways.

Key words: graphene, electronic structure, first principle