Janus ZrBrI光电性质的第一性原理计算  

Photoelectric Properties of Janus ZrBrI Using First⁃principles Calculations

作　　者：马婷婷 蒲毓臻 杨文军 何诗怡 黄兴勇[1,2] MA Tingting;PU Yuzhen;YANG Wenjun;HE Shiyi;HUANG Xingyong(Faculty of Science,Yibin University,Yibin,Sichuan 644007,China;Key Laboratory of Computational Physics of Sichuan Province,Yibin University,Yibin,Sichuan 644007,China)

机构地区：[1]宜宾学院数理学院,四川宜宾644007 [2]宜宾学院计算物理四川省高等学校重点实验室,四川宜宾644007

出　　处：《宜宾学院学报》2024年第6期76-82,共7页Journal of Yibin University

基　　金：四川省科技计划项目(2022NSFSC1817);宜宾学院计算物理四川省高等学校重点实验室开放基金项目(YBUJSWL-ZD-2021-04)。

摘　　要：基于密度泛函理论,采用第一性原理的平面波赝势法系统计算ZrI_(2)和Janus ZrBrI的几何结构、电子性质和光学性质.几何结构分析发现Janus结构对键长及单层厚度都存在一定影响.基于HSE06泛函计算结果表明ZrI_2和Janus ZrBrI均为准直接带隙半导体,禁带宽度分别为0.84、1.01 eV,其价带和导带主要由Zr的4d态电子构成.同时,Janus结构能形成内建电场,进一步抑制电子空穴对的复合.利用介电函数计算得到折射率、反射谱、吸收谱、光电导率和能量损失函数等光学参数,光学性质分析表明ZrI_(2)和Janus ZrBrI在可见光的吸收系数可达10^(-4)cm^(-1),Janus结构能够实现吸收峰的蓝移.Based on density functional theory,the geometric structure,electronic and optical properties of ZrI_(2) and Janus ZrBrI were calculated using the plane wave pseudopotential method based on first principles.Geometric structure analysis reveals that the Janus structure has a significant impact on bond length and monolayer thickness.According to the HSE06 functional,ZrI_(2) and Janus ZrBrI are quasi direct bandgap semiconductors with bandgap of 0.84 and 1.01 eV respectively,and their valence and con⁃duction bands are mainly composed of 4d state electrons of Zr.Moreover,the Janus structure can generate an internal electric field,thus inhibiting the recombination of electron hole pairs.The optical parameters such as refractive index,reflection spectrum,absorption spectrum,photoconductivity and energy loss function were calculated using the dielectric function.Analysis of the op⁃tical properties reveals that the absorption coefficient of ZrI_(2) and Janus ZrBrI in visible light could reach 10^(-4)cm^(-1),and the Janus structure is able to achieve the blue shift of the absorption peak.

关 键 词：Janus ZrBrI 第一性原理 电子结构 光学性质 

分 类 号：O469[理学—凝聚态物理]