硼烯/石墨烯异质结缺陷态电子结构的第一性原理研究

采用密度泛函理论系统研究了硼烯-石墨烯异质结中缺陷态对体系电子结构特性的影响.发现缺陷态存在于石墨烯一侧时会破坏异质结结构;但缺陷态存在于硼烯一侧时异质结结构仍然会稳定存在,并且体系电子结构随缺陷态密度改变而发生明显变化:从无缺陷态时的金属特性变为多缺陷态时的半导体特性.常温下的分子动力学模拟进一步验证了相关体系的动力学稳定性.

A first-principles study of defect-state electronic structure of the borophene/graphene heterostructure

The influence of defect states on the electronic structure of borophene-graphene heterojunction was systematically investigated through density functional theory (DFT). It is found that the heterojunction structure will be destroyed when the defect state exists on the side of graphene, but the heterojunction structure will still be stable when the defect state exists on the side of borophene, and the electronic structure of the system will change significantly with the change of defect state density: from the metallic property of the defect free state to the semiconducting property of the multi-defect state. Dynamic stability of the system investigated is further verified by molecular dynamics simulation at room temperature.