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

<strong>Files in "ExchangeCorrelation": POSCAR_material_Exc</strong> <em>material</em> CdS CZTS = Cu2ZnSnS4 CZTSe = Cu2ZnSnSe4 <em>Exchange-correlation functionals</em> 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) <strong>Files in "Interface"</strong> POSCAR_S_fixed: CZTS/CdS interface, CdS layers were fully relaxed.<br> POSCAR_S_PBE_U: CZTS/CdS interface, the atomic coordinates were relaxed using PBE+U<br> POSCAR_S_SCAN_U: CZTS/CdS interface, the atomic coordinates were relaxed using SCAN+U<br> POSCAR_Se_fixed: CZTSe/CdS interface, CdS layers were fully relaxed.<br> POSCAR_Se_PBE_U: CZTSe/CdS interface, the atomic coordinates were relaxed using PBE+U<br> POSCAR_Se_SCAN_U: CZTSe/CdS interface, the atomic coordinates were relaxed using SCAN+U