InSe单层中点缺陷的第一性原理研究  

First-principles study of the point defects in monolayer InSe

作　　者：何诗颖 谢瑞恬 刘娟 邹代峰[1,2] 赵宇清 许英 廖雨洁[1,2] HE Shi-Ying;XIE Rui-Tian;LIU Juan;ZOU Dai-Feng;ZHAO Yu-Qing;XU Ying;LIAO Yu-Jie(School of Physics and Electronic Science,Hunan University of Science and Technology,Xiangtan 411201,China;Hunan Provincial Key Laboratory of Intelligent Sensors and Advanced Sensor Materials,Xiangtan 411201,China;College of Chemistry and Chemical Engineering,Shanxi University,Taiyuan 030006,China;School of Power and Machinery,Wuhan University,Wuhan 430072,China)

机构地区：[1]湖南科技大学物理与电子科学学院,湘潭411201 [2]智能传感器与新型传感器材料湖南省重点实验室,湘潭411201 [3]山西大学化学化工学院,太原030006 [4]武汉大学动力与机械学院,武汉430072

出　　处：《原子与分子物理学报》2025年第6期167-173,共7页Journal of Atomic and Molecular Physics

基　　金：国家自然科学基金(12204166);湖南省教育厅青年基金(20B219);湖南省自然科学基金(2022JJ30237);湖南科技大学科研启动基金(E51996,纵20240008)。

摘　　要：InSe是Ⅲ-Ⅵ族化合物中的主要成员,由于其具有优异的电学性能,在太阳能电池、固体电池组等领域受到广泛的关注.光电材料及器件的优良特性由电子结构决定,而Ⅲ-Ⅵ族化合物中的点缺陷对电子结构具有重要的调控,且单层InSe中点缺陷的Perdew-Burke-Ernzerhof(PBE)和Heyd-Scuseria-Ernzerhof(HSE)对比研究尚且缺乏.本文基于密度泛函理论的第一性原理计算,对单层InSe的硒空位、铟空位、溴替代硒、硫替代硒、碲替代硒、镓替代铟、锡替代铟和铊替代铟的缺陷形成能和稳定性进行了研究.结果表明:在缺铟和富铟条件下,硫替代硒和镓替代铟的缺陷形成能低且可以有效的降低体系总能,提高体系的稳定性.溴替代硒具有较小的缺陷形成能,但较大的体系总能表明溴替代硒的缺陷体系不稳定.在缺铟条件下易形成铊替代铟缺陷;在富铟条件下易形成碲替代硒缺陷.上述研究结果有助于理解点缺陷对Ⅲ-Ⅵ族化合物稳定性的影响,同时也为未来实验上设计基于InSe的高效的光电子器件提供理论依据.InSe is the main member of the III-VI group of compounds.Due to its excellent electrical properties,InSe has been widely concerned in the fields of solar cells and solid state battery packs.As is known,the excellent properties of optoelectronic materials and devices are determined by their electronic structures,while the point defects in group III-VI compounds have important regulation on the electronic structure,and the comparative study with Perdew-Burke-Ernzerhof(PBE)and Heyd-Scuseria-Ernzerhof(HSE)functionals for the point defects in monolayer InSe is still lacking.Based on the first principles of density functional theory,the defect formation energies and stabilities of selenium vacancy,indium vacancy,bromine replacement of selenium,sulfur replacement of selenium,tellurium replacement of selenium,gallium replacement of indium,tin replacement of indium and thallium replacement of indium in monolayer InSe are studied.The results show that under In-poor and In-rich conditions,the defect formation energies of sulfur replacement of selenium and gallium replacement of indium are low,which can effectively reduce the total energy of the system and improve the stability of the system.The defect formation energy of bromine replacement of selenium is small,but the larger system total energy indicates that the defect system of bromine replacement of selenium is unstable.It is easy to form a thallium replacement of indium defect under In-poor condition,while tellurium replacement of selenium is easy to form under In-rich conditions.The above results help to understand the effect of point defects on the stability of III-VI compounds,and also provide theoretical basis for the future experimental design of efficient optoelectronic devices based on InSe.

关 键 词：单层InSe 稳定性 形成能 点缺陷 

分 类 号：O474[理学—半导体物理]