First-principles Study on Mg Doping in Cu2ZnSnS4

被引：7

作者：

Sun Ding ^{[1
,2
]}

Ding Yanyan ^{[1
]}

Kong Lingwei ^{[3
]}

Zhang Yuhong ^{[2
]}

Guo Xiujuan ^{[2
]}

Wei Liming ^{[2
]}

Zhang Li ^{[4
]}

Zhang Lixin ^{[1
]}

机构：

[1] Nankai Univ, Sch Phys, Tianjin 300071, Peoples R China

[2] Jilin Jianzhu Univ, Sch Elect & Comp Engn, Changchun 130118, Peoples R China

[3] Jilin Jianzhu Univ, Sch Mat Sci & Engn, Changchun 130118, Peoples R China

[4] Nankai Univ, Inst Photo Elect Thin Film Devices & Technol, Tianjin 300071, Peoples R China

来源：

JOURNAL OF INORGANIC MATERIALS | 2020年 / 35卷 / 11期

基金：

中国国家自然科学基金;

关键词：

kesterite; CZTS; Mg; first-principle; solar cell; THIN-FILM; OPTICAL-PROPERTIES; DEFECTS; FABRICATION; EFFICIENCY; LAYERS; CZTS;

D O I：

10.15541/jim200019

中图分类号：

TQ174 [陶瓷工业]; TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

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.

引用

页码：1290 / 1294

页数：5

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