Dataset for "Open-Circuit Voltage Deficit in Cu2ZnSnS4 Solar Cells by Interface Band Gap Narrowing"

Files in "ExchangeCorrelation": POSCAR_material_Exc material CdS  CZTS = Cu2ZnSnS4 CZTSe = Cu2ZnSnSe4 Exchange-correlation functionals PBE RP = revised PBE PBEsol AM05 SCAN HSE06 6_6: PBE+U (U= 6 eV for Cu d and Zn d) 8_8: PBE+U (U= 8 eV for Cu d and Zn d) Files in "Interface" POSCAR_S_fixed: CZTS/CdS interface, CdS layers were fully relaxed. POSCAR_S_PBE_U: CZTS/CdS interface, the atomic coordinates were relaxed using PBE+U POSCAR_S_SCAN_U: CZTS/CdS interface, the atomic coordinates were relaxed using SCAN+U POSCAR_Se_fixed: CZTSe/CdS interface, CdS layers were fully relaxed. POSCAR_Se_PBE_U: CZTSe/CdS interface, the atomic coordinates were relaxed using PBE+U POSCAR_Se_SCAN_U:  CZTSe/CdS interface, the atomic coordinates were relaxed using SCAN+U