Mo、 Cr掺杂对ZnO光电特性影响的第一性原理研究

曲靖师范学院学报 ›› 2024, Vol. 43 ›› Issue (3): 6-12.

Mo、 Cr掺杂对ZnO光电特性影响的第一性原理研究

高成娟^1,2, 顾秀丽¹, 闫宇星¹

1.曲靖师范学院化学与环境科学学院,云南曲靖 655011;
2.江西师范大学化学化工学院,江西南昌 330027

收稿日期:2023-10-08 出版日期:2024-05-26 发布日期:2024-06-14
通讯作者: 闫宇星,曲靖师范学院化学与环境科学学院副教授,主要从事光电材料的设计与开发研究.
作者简介:高成娟,曲靖师范学院化学与环境科学学院科研助教,江西师范大学化学化工学院硕士研究生,主要从事半导体光电材料的理论设计研究.
基金资助:
云南省地方本科高校基础研究联合专项面上项目“基于区域组分调控构筑ZGO/ZGO:Cr共格型异质结及其光电特性研究” (202101BA070001-135);大学生创新创业训练计划建设项目“和光同“程” 寻“影”不离:让病灶无所遁形的绿色造影剂” (S202210684027).

The Effect of Mo and Cr Doping on Photoelectric Properties of ZnO:First Principle Study

GAO Chengjuan¹^,², GU Xiuli¹, YAN Yuxing¹

1. School of Chemistry and Environmental Science, Qujing Normal University, Qujing Yunnan 655011;
2. College of Chemistry and Chemical Engineering, Jiangxi Normal University, Nanchang Jiangxi 330027, China

Received:2023-10-08 Published:2024-05-26 Online:2024-06-14

摘要/Abstract

摘要： 采用基于密度泛函理论第一性原理的方法,计算了本征ZnO、Mo掺杂(Mo_Zn)和Cr掺杂(Cr_Zn)体系的光电特性,从理论上讨论了掺杂对体系光电特性的影响. Mo_Zn、Cr_Zn表现为n型半导体,但Mo掺杂使体系带隙变宽,特征光谱发生蓝移,对可见光的吸收能力降低;而Cr掺杂使体系带隙变窄,特征光谱发生红移,拓展了可见光的响应范围. 此外,掺杂Mo、Cr后均使ZnO带边朝低能端移动,使电子跃迁容易实现,有效降低了光生电子-空穴对的复合几率.可见Cr掺杂对改良ZnO有积极作用.

关键词: 氧化锌, 掺杂, 光电特性, 第一性原理

Abstract: The photoelectric properties of intrinsic ZnO, Mo-doped ( MoZn ) and Cr-doped ( CrZn ) systems have been calculated using a method based on the first principles of density generalization theory, and the effect of doping on the photoelectric properties of the systems has been discussed theoretically. MoZn and CrZn behave as n-type semiconductors, but Mo doping makes the system bandgap broader and the characteristic spectrum blue-shifted, reducing the absorption ability of visible light; while Cr doping makes the system bandgap narrower and the characteristic spectrum red-shifted, which expands the response range of visible light. In addition, Mo and Cr doping makes the ZnO band edges move towards the low-energy end, which makes the electron jump easy to realize and effectively reduces the composite probability of photogenerated electron-hole pairs. It can be seen that Cr doping has a positive effect on the improvement of ZnO.

Key words: ZnO, doping, photovoltaic properties, first principle

中图分类号:

O431.2

高成娟, 顾秀丽, 闫宇星. Mo、 Cr掺杂对ZnO光电特性影响的第一性原理研究[J]. 曲靖师范学院学报, 2024, 43(3): 6-12.

GAO Chengjuan, GU Xiuli, YAN Yuxing. The Effect of Mo and Cr Doping on Photoelectric Properties of ZnO:First Principle Study[J]. Journal of Qujing Normal University, 2024, 43(3): 6-12.

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