Mg掺杂Cu2ZnSnS4的第一性原理研究

doi:10.15541/jim200019

无机材料学报 ›› 2020, Vol. 35 ›› Issue (11): 1290-1294.DOI: 10.15541/jim200019

所属专题：计算材料论文精选(2020)

• 研究快报 • 上一篇

Mg掺杂Cu₂ZnSnS₄的第一性原理研究

孙顶^{1, 2}, 丁彦妍¹, 孔令炜³, 张玉红², 郭秀娟², 魏立明², 张力⁴, 张立新¹

1. 南开大学物理科学学院, 天津 300071;
2. 吉林建筑大学电气与计算机学院, 长春 130118;
3. 吉林建筑大学材料科学与工程学院, 长春 130118;
4. 南开大学光电子薄膜器件与技术研究所, 天津 300071

收稿日期:2020-01-12 修回日期:2020-03-03 出版日期:2020-11-20 网络出版日期:2020-10-27
作者简介:孙顶(1983-), 男, 讲师. E-mail: nksunding@hotmail.com

First-principles Study on Mg Doping in Cu₂ZnSnS₄

SUN Ding^{1, 2}, DING Yanyan¹, KONG Lingwei³, ZHANG Yuhong², GUO Xiujuan², WEI Liming², ZHANG Li⁴, ZHANG Lixin¹

1. School of Physics, Nankai University, Tianjin 300071, China;
2. School of Electrical and Computer Engineering, Jilin Jianzhu University, Changchun 130118, China;
3. School of Materials Science and Engineering, Jilin Jianzhu University, Changchun 130118, China;
4. Institute of Photo Electronics thin Film Devices and Technology, Nankai University, Tianjin 300071, China

Received:2020-01-12 Revised:2020-03-03 Published:2020-11-20 Online:2020-10-27
About author:SUN Ding(1983-), male, lecturer. E-mail: nksunding@hotmail.com.
Supported by:
National Natural Science Foundation of China (61705077); Science and Technology Project of the 13th Five-year Plan of Jilin provincial Department of Education (JJKH20180591KJ, JJKH20180583KJ)

摘要/Abstract

摘要： 采用基于密度泛函理论(DFT)的第一性原理对光伏材料Cu₂ZnSnS₄ (CZTS)掺Mg进行了研究。通过建立Mg取代CZTS中Cu、Zn和Sn的点缺陷结构, 计算Mg掺杂缺陷的生成能及对CZTS电子结构的影响。计算结果表明掺Mg不引入深能级缺陷也不改变材料的禁带宽度; 并且富Sn条件更有利于Mg取代Cu形成施主缺陷, 使p型转变为n型。本研究可为CZTS太阳能电池掺Mg的应用研究提供理论基础。

关键词: Cu₂ZnSnS₄, 铜锌锡硫, 镁, 第一性原理, 太阳电池

Abstract: To date, solar cells with efficiency of 12.6% has been demonstrated via a hydrazine-based solution approach. Despite this progress, performance of Cu₂ZnSn(S,Se)₄ solar cells remains far lower than the Shockely- Quiser theoretical limit. We performed density functional theory calculations with hybrid functional approach to investigate the Mg-related defects in the kesterite structure of the Cu₂ZnSnS₄ (CZTS) solar cell material. The substitution energies of Mg atom in CZTS were calculated in consideration of the atomic chemical potentials of the constituent elements of Cu, Zn, Sn, and the doping atom of Mg. From our calculation results, Mg doping in CZTS under certain Sn-rich growth condition is expected to convert the conduction from p-type to n-type. The present study provides a theoretical basis for exploring practical applications of Mg doping in CZTS solar cells.

Key words: kesterite, CZTS, Mg, first-principle, solar cell

中图分类号:

O484

孙顶, 丁彦妍, 孔令炜, 张玉红, 郭秀娟, 魏立明, 张力, 张立新. Mg掺杂Cu₂ZnSnS₄的第一性原理研究[J]. 无机材料学报, 2020, 35(11): 1290-1294.

SUN Ding, DING Yanyan, KONG Lingwei, ZHANG Yuhong, GUO Xiujuan, WEI Liming, ZHANG Li, ZHANG Lixin. First-principles Study on Mg Doping in Cu₂ZnSnS₄[J]. Journal of Inorganic Materials, 2020, 35(11): 1290-1294.

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Mg掺杂Cu₂ZnSnS₄的第一性原理研究

First-principles Study on Mg Doping in Cu₂ZnSnS₄

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