硼化氮-石墨烯杂化单原子层电学性质的第一原理

First-Principle of Electronic Properties of Boron Nitride-Graphene Hybrid Single Atomic Layers

利用基于密度泛函理论的第一原理方法研究二维六方硼化氮片(h-BN)-石墨烯杂化单原子层的电学性质.结果表明:三角形h-BN嵌入石墨烯中或三角形石墨烯片嵌入二维h-BN中均会在能带结构导带和价带中间引入带间态,带间态的形态与杂化方式有关;半导体性与导体性质可相互转变,即该杂化结构的电子结构可通过不同杂化形式调制.

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.