石墨烯-硼烯共面异质结结构和性质计算研究  

Computational investigation of structures and properties of graphene-borophene coplanar heterojunction

作　　者：刘会彬 刘品妍 陈思雨 李昕玥 张震[1] 张孟 LIU Hui-Bin;LIU Pin-Yan;CHEN Si-Yu;LI Xin-Yue;ZHANG Zhen;ZHANG Meng(East China University of Science and Technology,Shanghai 200237,China)

机构地区：[1]华东理工大学,上海200237

出　　处：《原子与分子物理学报》2025年第1期75-80,共6页Journal of Atomic and Molecular Physics

基　　金：国家自然科学基金(11875131);2021年度大学生创新创业训练计划(S202110251115)。

摘　　要：采用密度泛函理论系统研究了石墨烯和χ_(3)硼烯构造共面异质结的可行性、结构和性质.通过对体系能量的计算,找到了稳定的石墨烯-χ_(3)硼烯共面二维异质结体系,并对构造方式、电学和光学性质进行了详细地分析与讨论.研究发现异质结体系界面处以碳六元环和硼五元环头对头相连接.对电荷转移和态密度分析得出石墨烯与硼烯之间形成稳定共价键.该体系具有零带隙和金属性的性质,且可见光波段吸收性能优异,具有潜在应用价值.The feasibility,structure and properties of coplanar heterostructures constructed from graphene and boron are systematically studied by using density functional theory.By calculating the system's energy,we identify the most stable two-dimensional heterojunction with various configurations and analyze its construction mode,electrical,and optical properties in detail.Our results reveal that the graphene-χ_(3) borophene heterojunction can be stabilized when the carbon six-membered ring and boron five-membered ring are in a head-to-head combination at the interface.Further analysis of the charge transfer and density of states indicates the presence of a stable covalent bond between graphene and borophene.Notably,this heterojunction exhibits a zero band gap and metallic properties,making it highly attractive for potential applications.Moreover,we find that the graphene-χ_(3) borophene heterojunction demonstrates excellent visible light absorption performance,further highlighting its potential for optoelectronic applications.The unique properties of this coplanar heterostructure suggest promising prospects for its utilization in devices such as sensors,photodetectors,and energy harvesting devices.

关 键 词：硼烯 石墨烯 异质结 密度泛函理论 

分 类 号：O485[理学—固体物理]