Mg掺杂Cu2ZnSnS4的第一性原理研究  

First-principles Study on Mg Doping in Cu2ZnSnS4

作　　者：孙顶 丁彦妍[1] 孔令炜 张玉红[2] 郭秀娟[2] 魏立明[2] 张力[4] 张立新[1] SUN Ding;DING Yanyan;KONG Lingwei;ZHANG Yuhong;GUO Xiujuan;WEI Liming;ZHANG Li;ZHANG Lixin(School of Physics,Nankai University,Tianjin 300071,China;School of Electrical and Computer Engineering,Jilin Jianzhu University,Changchun 130118,China;School of Materials Science and Engineering,Jilin Jianzhu University,Changchun 130118,China;Institute of Photo Electronics thin Film Devices and Technology,Nankai University,Tianjin 300071,China)

机构地区：[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

出　　处：《无机材料学报》2020年第11期1290-1294,共5页Journal of Inorganic Materials

基　　金：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：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。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.

关 键 词：铜锌锡硫 镁 第一性原理 太阳电池 

分 类 号：O484[理学—固体物理]