S空位及非金属掺杂单层Bi_(2)S_(2)Se的第一性原理研究  

First-principles study of S vacancy and nonmetallic doped monolayer Bi_(2)S_(2)Se

作　　者：张建华 王敏[1] 陈畅 曹倩 徐银 ZHANG Jian-Hua;WANG Ming;CHEN Chang;CAO Qian;XU Yin(College of Resources and Environment,Hubei University,Wuhan 430062,China)

机构地区：[1]湖北大学资源环境学院,武汉430062

出　　处：《原子与分子物理学报》2025年第1期127-134,共8页Journal of Atomic and Molecular Physics

基　　金：湖北省教育厅科学技术研究计划青年人才项目(Q2011006)。

摘　　要：Bi_(2)S_(2)Se是一种新兴的具有优异光电性能的材料,因此受到了广泛的关注.本研究采用第一性原理方法和开源程序,研究了本征单层Bi_(2)S_(2)Se以及掺杂非金属元素X(X=P,Cl,Br和I)和S空位的体系的电子结构和光学特性.计算结果表明,改性后出现了晶格缺陷.含S空位和P、Cl、Br掺杂体系的带隙减少,而I掺杂体系的带隙增加.同时,含S空位和Cl、Br、I掺杂体系的费米能级穿过导带底,而P掺杂体系的费米能级穿过价带顶.所有改性体系在费米能级附近都出现了缺陷能级或杂质能级,表现出较高的可见光吸收能力和散射能力,改性体系的对可见光的吸收能力和散射能力有所增加.Bi_(2)S_(2)Se is a new material with excellent optoelectronic properties that has attracted widespread attention.In this study,we used first-principles calculations and an open-source software to investigate the electronic structures and optical properties of intrinsic monolayer Bi_(2)S_(2)Se and systems doped with non-metallic element X(X=P,Cl,Br,and I)or with S vacancies.Our results show that lattice defects appear after modification;the bandgaps of S vacancies and P-,Cl-,and Br-doped systems decrease,while the bandgaps of I-doped systems increases.Additionally,the Fermi levels of S vacancies and Cl-,Br-,and I-doped systems cross the conduction band minimum,while the Fermi level of P-doped systems crosses the valence band maximum.All modified systems exhibit defect or impurity levels near the Fermi level,indicating high visible light absorption and scattering capabilities.The absorption and scattering capabilities of modified systems are increased.

关 键 词：Bi_(2)S_(2)Se 掺杂 电子结构 光学性质 第一性原理 

分 类 号：O484[理学—固体物理]