• Optoelectronics Letters
  • Vol. 16, Issue 1, 29 (2020)
Ding SUN1、2, Yan-yan DING1, Ling-wei KONG3, Ling-qun WANG2, Bai-xiu DING2, Yu-hong ZHANG2, Li-ming WEI2, Li ZHANG4, and Li-xin ZHANG1、*
Author Affiliations
  • 1School of Physics, Nankai University, Tianjin 300071, China
  • 2School of Electrical and Computer Engineering, Jilin Jianzhu University, Changchun, 130118, China
  • 3School of Materials Science and Engineering, Jilin Jianzhu University, Changchun 130118, China
  • 4Institute of Photo Electronics Thin Film Devices and Technology, Nankai University, Tianjin 300071, China
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    DOI: 10.1007/s11801-020-9042-0 Cite this Article
    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 Copy Citation Text show less

    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]. Optoelectronics Letters, 2020, 16(1): 29
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