光电子快报(英文版), 2020, 16 (1): 29, Published Online: Dec. 25, 2020   

First principles calculation of the electronic-optical properties of Cu2MgSn(SxSe1-x)4

Author Affiliations
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
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.

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]. 光电子快报(英文版), 2020, 16(1): 29.

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