Dataset for "Open-Circuit Voltage Deficit in Cu2ZnSnS4 Solar Cells by Interface Band Gap Narrowing"
Author(s)
Park, Ji-Sang
Kim, Sunghyun
Hood, samantha
Walsh, aron
Type
Dataset
Abstract
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
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
Date Issued
2018-11-05
Citation
2018
Copyright Statement
https://creativecommons.org/licenses/by/4.0/
Sponsor
Commission of the European Communities
Grant Number
720907
Subjects
Open-Circuit Voltage Deficit
Solar Cells
Interface Band Gap Narrowing