Study the Structural, Electronic, Optical Properties of CZTS Compound after Doping Ba at Zn Site and Si at Sn Site Using Density Functional Theory (DFT)  

作　　者：Fatema Najrin Rabeya Bakar Sarna Sayedul Hasan Shariful Islam Budrun Neher Md. Mahbubur Rahman Bhuiyan Farid Ahmed Fatema Najrin;Rabeya Bakar Sarna;Sayedul Hasan;Shariful Islam;Budrun Neher;Md. Mahbubur Rahman Bhuiyan;Farid Ahmed(Department of Physics, Jahangirnagar University, Bangladesh;Department of Physics, Sunamganj Science and Technology University, Santiganj, Bangladesh)

机构地区：[1]Department of Physics, Jahangirnagar University, Bangladesh [2]Department of Physics, Sunamganj Science and Technology University, Santiganj, Bangladesh

出　　处：《Materials Sciences and Applications》2024年第9期305-319,共15页材料科学与应用期刊（英文）

摘　　要：The structural, electronic, and optical properties of Cu2Zn1−xBaxSn1−ySiyS4 compounds have been calculated using GGA-PBE function within the framework of Density Functional Theory (DFT). In the present work, lattice parameters remained the same, that is tetragonal crystal structure for 0% and 100% doping concentration. The electronic band gap of Cu2Zn1−xBaxSn1−ySiyS4 compounds has been gradually increased for continuous increment of doping concentration where the highest electronic band gap is 1.117 eV for Cu2BaSiS4 structure. Moreover, the band gap changes from direct to indirect band gap with the increase of doping concentration in the parent compound. The absorption coefficient has been found to be high (> 104 cm−1) in UV-region for all the doping concentration which makes the studied compound as a potential candidate of absorber layer in the UV detector. The theoretical study of the effect of double doping in the CZTS compound is very interesting for improving the quality of it and it would be a reference for the theoretical and experimental researchers.The structural, electronic, and optical properties of Cu2Zn1−xBaxSn1−ySiyS4 compounds have been calculated using GGA-PBE function within the framework of Density Functional Theory (DFT). In the present work, lattice parameters remained the same, that is tetragonal crystal structure for 0% and 100% doping concentration. The electronic band gap of Cu2Zn1−xBaxSn1−ySiyS4 compounds has been gradually increased for continuous increment of doping concentration where the highest electronic band gap is 1.117 eV for Cu2BaSiS4 structure. Moreover, the band gap changes from direct to indirect band gap with the increase of doping concentration in the parent compound. The absorption coefficient has been found to be high (> 104 cm−1) in UV-region for all the doping concentration which makes the studied compound as a potential candidate of absorber layer in the UV detector. The theoretical study of the effect of double doping in the CZTS compound is very interesting for improving the quality of it and it would be a reference for the theoretical and experimental researchers.

关 键 词：Photovoltaics Absorber Layer Density Functional Theory (DFT) Band Gap Solar Cell 

分 类 号：TB3[一般工业技术—材料科学与工程]