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