Data for "Identification of Killer Defects in Kesterite Thin-Film Solar Cells"

**README** Data for "Identification of Killer Defects in Kesterite Thin-Film Solar Cells" DOI: 10.1021/acsenergylett.7b01313 * File Tree --- * DFT_CALC // Row input file for DFT calculation (VASP) * XX_DEFECT_CZTS(e) // Data for CZTS (or CZTSe) * XX_PRIM(ORTHO/221) // Data for bulk (primitive, orthogonal or 2X2X1 supercell) * XX_Defect // Data for defect (V_S, Sn_Cu, Sn_Zn, Cu_Sn) * XX_q // SCF calculation with charge state q * fig // data used to draw figures * 00_atomic_structure * 01_charge_transition_level * 02_charge_density * 03_configuration_coordinate * 20_SI_PHASE_DIAGRAM