Journal of Inorganic Materials, Volume. 35, Issue 11, 1290(2020)

First-principles Study on Mg Doping in Cu2ZnSnS4

Ding SUN1...2, Yanyan DING1, Lingwei KONG3, Yuhong ZHANG2, Xiujuan GUO2, Liming WEI2, Li ZHANG4,* and Lixin ZHANG1,* |Show fewer author(s)
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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    Figures & Tables(8)
    Supercell used to calculate the defect properties of Mg-doped CZTS, where the red circles denote the locations of the antisite defects
    Band structures of the host CZTS and the MgCu, MgZn and MgSn with different charge states
    Stable chemical potential region of CZTS(considering the Mg induced secondary phase MgS) with μCu = -0.5 eV
    The formation energies of Mg-related defects as a function of Fermi energy at point D shown in Fig. 3
    The comparison of the formation energy of MgCu in pure CZTS and Mg doped CZTS as a function of chemical potential at points A, B, C and D shown in Fig. 3
    The difference density charge (including Bader charges) for Mg doped CZTS
    • Table 1.

      Lattice parameters a and c and band gaps of CZTS as obtained using PBE and HSE compared to experimental values

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      Table 1.

      Lattice parameters a and c and band gaps of CZTS as obtained using PBE and HSE compared to experimental values

      Functionala/nmc/nmBand gap/eV
      PBE0.54711.09440.51
      HSE0.54691.09351.45
      Expt.[25]0.54271.08711.44-1.51
    • Table 2.

      Chemical potentials at the A-D points labeled in Fig. 3/eV

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      Table 2.

      Chemical potentials at the A-D points labeled in Fig. 3/eV

      PointDμCuDμZnDμSnDμMg
      A-0.5-1.93-1.76-3.11
      B-0.5-2.14-1.55-3.11
      C-0.5-1.97-1.04-2.94
      D-0.5-1.76-1.25-2.94
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    Ding SUN, Yanyan DING, Lingwei KONG, Yuhong ZHANG, Xiujuan GUO, Liming WEI, Li ZHANG, Lixin ZHANG. First-principles Study on Mg Doping in Cu2ZnSnS4[J]. Journal of Inorganic Materials, 2020, 35(11): 1290

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    Paper Information

    Category: RESEARCH LETTERS

    Received: Jan. 12, 2020

    Accepted: --

    Published Online: Mar. 10, 2021

    The Author Email: ZHANG Li (lxzhang@nankai.edu.cn), ZHANG Lixin (lxzhang@nankai.edu.cn)

    DOI:10.15541/jim200019

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