; (b)
centered on Te[
and
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Yuan Yin, Ling Li, Wan-Jian Yin. Theoretical and computational study on defects of solar cell materials [J]. Acta Physica Sinica, 2020, 69(17): 177101-1
- Acta Physica Sinica
- Vol. 69, Issue 17, 177101-1 (2020)
![Schematic diagram of shallow (a) and deep (b) level defect states of neutral oxygen vacancy. The dotted lines in the figure represent the special k points used in supercell computation[10]](/richHtml/wlxb/2020/69/17/20200656/img_1.jpg)
Fig. 1. Schematic diagram of shallow (a) and deep (b) level defect states of neutral oxygen vacancy. The dotted lines in the figure represent the special k points used in supercell computation[10]
![Formation energy of VCd, calculated with HSE06, at different valence states with the variation of Fermi energy levels and the structural symmetry[31].](/richHtml/wlxb/2020/69/17/20200656/img_2.jpg)
Fig. 2. Formation energy of VCd, calculated with HSE06, at different valence states with the variation of Fermi energy levels and the structural symmetry[31].
![Formation energy and charge transition levels of CdTe eigendefects calculated with HSE06[32]](/Images/icon/loading.gif){kind=icon}
Fig. 3. Formation energy and charge transition levels of CdTe eigendefects calculated with HSE06[32]
Fig. 4. Variations of the Fermi level, carrier density, and defect concentration of CdTe with temperature and chemical potential[37].
Fig. 5. The formation energies of PTe and AsTe under rich Cd (a) and rich Te (b) conditions with the Fermi energy levels; (c) the lattice torsion when AX center is formed[31].
Fig. 6. The formation of related defects formed by Na incorporation into CdTe vs . the Fermi energy level under the conditions of rich Cd and rich Te[31].
Fig. 8. The intrinsic defect formation energy of CuInSe2 with the Fermi energy level[77].
Fig. 9. The transition level of the intrinsic defect of CuInSe2[77].
Fig. 10. The formation energy of intrinsic defects in CuInSe2 and CuGaSe2vs . the Fermi energy level.
Fig. 11. The photoelectric conversion efficiency and open circuit voltage of CuIn1–x Gax Se2vs. the bandgap value[80].
Fig. 12. 
of CuInSe2 grain boundary: (a) Supercell structure; (b) local atomic structures at grain boundaries; (c) state density, energy band structure and differential charge density at the grain boundary; (d) the process of forming a defect band by a wrong bond at the grain boundary[91].
of CuInSe2 grain boundary: (a) Supercell structure; (b) local atomic structures at grain boundaries; (c) state density, energy band structure and differential charge density at the grain boundary; (d) the process of forming a defect band by a wrong bond at the grain boundary[91]. Fig. 14. The formation energy of CZTS intrinsic defect at chemical potential points A , B , C , D , E , F and G [111].
Fig. 15. The formation energy of CZTS and CZTSe intrinsic defects vs . the Fermi energy level at A [110].
Fig. 16. The transition energy levels of CZTS and CZTSe intrinsic defects[110].
Fig. 17. The effect of composite defects in CZTS and CZTSe on the band edge[110]
Fig. 18. Wrong bond and the corresponding defect state at CZTSe grain boundary[126].
Fig. 19. The CBM and VBM differential charge density, band structure and state density of CH3NH3PbI3[11].
Fig. 20. Transition mechanism of various solar cell mate-rials[127].
Fig. 21. (a) The chemical potential of CH3NH3PbI3 at equilibrium growth; (b)—(d) the defect formation energy at the intrinsic point of CH3NH3PbI3vs . the chemical potential[11].
Fig. 22. The transition energy level of the eigenpoint defect of CH3NH3PbI3[11].
Fig. 23. (a) Pb dimer in intrinsic defect VI–; (b) I trimer in IMA0 of the intrinsic defect[144].
Fig. 24. The partial structure diagrams of non-dimer (a) and the dimer structure diagrams of VI (b); (c) formation mecha-nism of DX central defect energy level in CH3NH3PbI3.
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