N、P掺杂硼烯/石墨烯异质结的密度泛函理论研究

采用基于密度泛函理论的第一性原理计算方法系统研究了氮、磷掺杂对硼烯/石墨烯异质结的几何结构和电子性质的影响.结果表明,相较完整硼烯/石墨烯异质结的金属特性,氮、磷掺杂的硼烯/石墨烯异质结均表现为半导体特性.室温下的分子动力学模拟进一步论证了相关体系的动力学稳定性.研究结果能够为硼烯/石墨烯异质结在新型二维半导体材料中的应用提供参考价值.

Density functional theory study of N and P-doped borophene/graphene heterostructures

The effects of nitrogen-and phosphorus-dopings on the geometrical structures and electronic properties of borophene/graphene heterostructures were investigated by first-principles calculations based on density-functional theory. The results show that: by comparison with the metallic properties of the complete borophene/graphene heterojunctions, nitrogen-and phosphorus-doped borophene/graphene heterojunctions both show semiconducting properties. Molecular dynamics simulation at room temperature further demonstrated the dynamic stability of the system investigated. The research results can provide a reference for the application of borophene/graphene heterostructure in new two-dimensional semiconductor materials.