Kin Fai Tse, Shengyuan Wang, Man Hoi Wong, Junyi Zhu. Defects properties and vacancy diffusion in Cu2MgSnS4[J]. Journal of Semiconductors, 2022, 43(2): 022101
- Journal of Semiconductors
- Vol. 43, Issue 2, 022101 (2022)
Fig. 1. (Color online) Phase diagram of CMTS calculated from hybrid functional (HSE06).
Fig. 2. (Color online) Neutral defect formation energy for (a) intrinsic defects and (b) defect complexes in CMTS at chemical potentials ranging from Cu poorest (A) to Cu richest (G).
Fig. 3. (Color online) Charged defect formation energy of point defects at chemical potential B, Fermi energy is varied from VBM to CBM.
Fig. 4. (Color online) Illustration of vacancy diffusion paths investigated in the current study.
Fig. 5. (Color online) Energy relative to VCu for cation and VS for anion diffusion along the MEP, energies of calculated images are represented by markers and solid lines are interpolation.
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Table 1. Listing of absolute formation energy of defect complexes (meV) at chemical potential point B along with separated point defects; binding energy is independent of chemical potential.
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Table 2. Valence and conduction band edge shifts induced by low-energy fully compensated defect complexes in CMTS.
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