空位浓度对纤锌矿CdS电子结构和光学性质影响的第一性原理研究

人工晶体学报 ›› 2022, Vol. 51 ›› Issue (12): 2055-2062.

空位浓度对纤锌矿CdS电子结构和光学性质影响的第一性原理研究

吴侦成^1,2, 熊明姚^1,2, 文杜林^1,2, 张志远^1,2, 苟杰^1,2, 苏欣^1,2

1.伊犁师范大学物理科学与技术学院,伊宁 835000;
2.伊犁师范大学新疆凝聚态相变与微结构实验室,伊宁 835000

收稿日期:2022-05-23 出版日期:2022-12-15 发布日期:2023-01-09
通讯作者: 苏欣,博士,副教授。E-mail:suxin_phy@sina.com
作者简介:吴侦成(1997—),男,安徽省人。E-mail:2901041806@qq.com
基金资助:
新疆维吾尔自治区重点实验室开放课题(2022D04074);伊犁师范大学提升学科综合实力专项(22XKZZ21);新疆伊犁科技计划(YZ2022Y002);伊犁师范大学校级科研项目(2022YSZD004,YS2022ZD009);新疆维吾尔自治区天山英才计划第三期(2021-2023)

First-Principles Study on the Effect of Vacancy Concentration on the Electronic Structure and Optical Properties of Wurtzite CdS

WU Zhencheng^1,2, XIONG Mingyao^1,2, WEN Dulin^1,2, ZHANG Zhiyuan^1,2, GOU Jie^1,2, SU Xin^1,2

1. School of Physical Science and Technology, Yili Normal University, Yining 835000, China;
2. Xinjiang Laboratory of Phase Transitions and Microstructures of Condensed Matter Physics, Yili Normal University, Yining 835000, China

Received:2022-05-23 Online:2022-12-15 Published:2023-01-09

摘要/Abstract

摘要： 本文基于密度泛函理论的平面波超软赝势方法,采用第一性原理研究了含Cd空位缺陷CdS和含S空位缺陷纤锌矿CdS的几何结构、能带结构、电子态密度及光学性质。通过计算分析可知,含Cd空位缺陷的CdS体系均为p型半导体,含S空位缺陷的CdS体系跃迁方式均由直接跃迁变为间接跃迁。Cd、S空位缺陷的CdS体系的态密度总能量降低。空位CdS体系相较于本征CdS体系的静介电常数均有提高,并随着空位浓度的增大而增大,Cd空位缺陷体系更为明显,极化能力得到显著提升。空位Cd的CdS体系相较于本征CdS体系在红外波段存在明显的吸收,空位S的CdS体系相较于本征CdS体系在可见光波段存在明显的吸收。

关键词: CdS, 半导体, 空位, 第一性原理, 电子结构, 光学特性

Abstract: Based on the plane wave ultra soft pseudopotential method of density functional theory, the geometric structure, energy band structure, electronic density of states and optical properties of wurtzite CdS containing Cd vacancy defect and wurtzite CdS containing S vacancy defect were studied by the first-principle. According to calculation and analysis, the CdS systems containing Cd vacancy defects are all p-type semiconductors and the transition modes of CdS systems containing S vacancy defects are all changed from direct transition to indirect transition. The density of states and total energy of CdS system with Cd and S vacancy defects decrease. The static dielectric constant of vacancy CdS system is higher than that of intrinsic CdS system, and increases with the increase of vacancy concentration. The vacancy defect system of Cd is more obvious, and the polarization ability is significantly improved. The CdS system of Cd vacancy has obvious absorption in infrared band compared with the intrinsic CdS system, and the CdS system of S vacancy has obvious absorption in visible light compared with the intrinsic CdS system.

Key words: CdS, vacancy, semiconductor, first-principle, electronic structure, optical characteristic

中图分类号:

O474

吴侦成, 熊明姚, 文杜林, 张志远, 苟杰, 苏欣. 空位浓度对纤锌矿CdS电子结构和光学性质影响的第一性原理研究[J]. 人工晶体学报, 2022, 51(12): 2055-2062.

WU Zhencheng, XIONG Mingyao, WEN Dulin, ZHANG Zhiyuan, GOU Jie, SU Xin. First-Principles Study on the Effect of Vacancy Concentration on the Electronic Structure and Optical Properties of Wurtzite CdS[J]. JOURNAL OF SYNTHETIC CRYSTALS, 2022, 51(12): 2055-2062.

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