Optoelectronics Letters, Volume. 16, Issue 1, 29(2020)
First principles calculation of the electronic-optical properties of Cu2MgSn(SxSe1-x)4
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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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
Received: Mar. 16, 2019
Accepted: May. 4, 2019
Published Online: Dec. 25, 2020
The Author Email: Li-xin ZHANG (lxzhang@nankai.edu.cn)