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
- Journal of Inorganic Materials
- Vol. 35, Issue 11, 1290 (2020)
1. Supercell used to calculate the defect properties of Mg-doped CZTS, where the red circles denote the locations of the antisite defects
2. Band structures of the host CZTS and the MgCu, MgZn and MgSn with different charge states
3. Stable chemical potential region of CZTS(considering the Mg induced secondary phase MgS) with μ Cu = -0.5 eV
4. The formation energies of Mg-related defects as a function of Fermi energy at point D shown in Fig. 3
5. 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
6. The difference density charge (including Bader charges) for Mg doped CZTS
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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
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Table 2.
Chemical potentials at the A-D points labeled in
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