不同缺陷对二维MoSi_(2)N_(4)的电子结构及光学性质影响  

Effects of different defects on the electronic structure andoptical properties of two-dimensional MoSi_(2)N_(4)

作　　者：王广 黄泽琛 罗子江 郭祥 王一[1,2,3] WANG Guang;HUANG Zhechen;LUO Zijiang;GUO Xiang;WANG Yi(College of Big Data and Information Engineering,Guizhou University,Guiyang 550025,China;Power Semiconductor Device Reliability Research Center of the Ministry of Education,Guizhou University Guiyang 550025,China;Key Laboratory of Micro-Nano-Electronics of Guizhou Province,Guiyang 550025,China)

机构地区：[1]贵州大学大数据与信息工程学院,贵阳550025 [2]半导体功率器件可靠性教育部工程研究中心,贵阳550025 [3]贵州省微纳电子与软件技术重点实验室,贵阳550025

出　　处：《功能材料》2023年第7期7152-7157,共6页Journal of Functional Materials

基　　金：国家自然科学基金项目(62065003);贵州省自然科学基金项目(QKH-[2020]1Y271);贵州省高等学校青年人才成长计划项目(Grant No.QJHKY-[2022]141);贵州大学人才引进项目(GDRJH-[2021]86)。

摘　　要：二维材料以优良性能在各领域表现出巨大潜力,单层MoSi_(2)N_(4)材料具有非磁性半导体和良好的稳定性。采用基于密度泛函理论的第一性原理计算研究在氮、硅、钼空位下二维MoSi_(2)N_(4)的光电性质。研究结果显示:和本征二维MoSi_(2)N_(4)相比,外层氮和钼原子缺陷结构的禁带宽度缩减极大,而内层氮和硅原子缺陷结构的禁带宽度分别为0.781和0.736 eV,均有所减小。在导电类型方面,二维MoSi_(2)N_(4)因为内层氮缺陷由p型半导体转变为n型半导体。同时,各个缺陷结构均使二维MoSi_(2)N_(4)发生了不同程度的红移。二维MoSi_(2)N_(4)以材料性能优异,研究光电性能对新一代光电器件具有重要意义。Two-dimensional materials exhibit immense latent capacity in many domain with excellent performance,and monolayer MoSi_(2)N_(4) materials have non-magnetic semiconductors and good stability.In this paper,first principles calculations based on density functional theory are used to study the photoelectric properties of intrinsic two-dimensional MoSi_(2)N_(4) in nitrogen,silicon and molybdenum vacancies.The results show that compared with the intrinsic two-dimensional MoSi_(2)N_(4),the band gap of the defective structure of the outer nitrogen and molybdenum atoms is greatly reduced,while the band gap of the inner nitrogen and silicon atomic defect structures is 0.781 eV and 0.736 eV,respectively.Moreover,the inner nitrogen defect changes the conduction type of two-dimensional MoSi_(2)N_(4) from the original P-type to N-type semiconductor.Optical properties:Each defect structure causes different degrees of redshift in 2D MoSi_(2)N_(4).Two-dimensional MoSi_(2)N_(4) has excellent material properties,and the study of optoelectronic properties is of great significance for the new generation of optoelectronic devices.

关 键 词：二维MoSi_(2)N_(4) 第一性原理计算 电子结构 光学性质 

分 类 号：O472[理学—半导体物理]