| SUN Ding,DING Yan-yan,KONG Ling-wei,WANG Ling-qun,DING Bai-xiu,ZHANG Yu-hong,WEI Li-ming,ZHANG Li,ZHANG Li-xin.First principles calculation of the electronic-optical properties of Cu2MgSn(SxSe1?x)4[J].Optoelectronics Letters,2020,16(1):29-33 |
| First principles calculation of the electronic-optical properties of Cu2MgSn(SxSe1?x)4 |
| Author Name | Affiliation | | SUN Ding | School of Physics, Nankai University, Tianjin 300071, China
School of Electrical and Computer Engineering, Jilin Jianzhu University, Changchun, 130118, China | | DING Yan-yan | School of Physics, Nankai University, Tianjin 300071, China | | KONG Ling-wei | School of Materials Science and Engineering, Jilin Jianzhu University, Changchun 130118, China | | WANG Ling-qun | School of Electrical and Computer Engineering, Jilin Jianzhu University, Changchun, 130118, China | | DING Bai-xiu | School of Electrical and Computer Engineering, Jilin Jianzhu University, Changchun, 130118, China | | ZHANG Yu-hong | School of Electrical and Computer Engineering, Jilin Jianzhu University, Changchun, 130118, China | | WEI Li-ming | School of Electrical and Computer Engineering, Jilin Jianzhu University, Changchun, 130118, China | | ZHANG Li | Institute of Photo Electronics Thin Film Devices and Technology, Nankai University, Tianjin 300071, China | | ZHANG Li-xin | School of Physics, Nankai University, Tianjin 300071, China |
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| Abstract: |
| Based on the density functional theory with hybrid functional approach, we calculated the structural, electronic, and the optical properties of Cu2MgSn(S1-xSex)4 (CMTSSe)，an potential photovoltaic material for thin film solar cells. The calculation reveals a phase transition from kesterite to stannite structure when Zn atoms are substituted by Mg atoms. In particular, the S-to-Se ratio can determine the energy splitting between the electronic states at the top of the valence band. The band gaps of CMTSSe can be tuned in the ranges of 1.01—1.58 eV. Calculated optical properties and tunable band gaps make them beneficial for achieving band-gap-graded solar cells. |
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