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