Published November 5, 2018
| Version v1
Dataset
Open
Dataset for "Open-Circuit Voltage Deficit in Cu2ZnSnS4 Solar Cells by Interface Band Gap Narrowing"
Authors/Creators
- 1. Imperial College London
Description
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
Files
Archive.zip
Files
(25.4 kB)
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md5:efc06cfa0a07a685c7a8632ae825db46
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