Theoretical limits on the stability of single-phase kesterite-Cu{sub 2}ZnSnS{sub 4}
- National Renewable Energy Laboratory, Golden, Colorado 80401 (United States)
The single-phase stability of Cu{sub 2}ZnSnS{sub 4} (CZTS), after an intrinsic defect was incorporated in it, has been examined here for the first time based on ab initio calculations. The stability analysis of such a non-stoichiometric-defect incorporated CZTS shows that the single-phase formation is unlikely at thermodynamic equilibrium conditions. In addition, the effective growth condition of CZTS is determined and quantified for all the elements (Cu-poor, Zn-rich, Sn-poor, and S-rich) to extract maximum photovoltaic efficiency from CZTS. These conditions promote (i) spontaneous formation of Cu vacancy (V{sub Cu}), which might benefit p-type conduction, and (ii) the co-existence of ZnS while suppressing other harmful defects and secondary phases. Further, the results presented here explain the unavailability of single-phase CZTS to date.
- OSTI ID:
- 22412977
- Journal Information:
- Journal of Applied Physics, Vol. 117, Issue 3; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-8979
- Country of Publication:
- United States
- Language:
- English
Similar Records
Calculation of Defect Concentrations and Phase Stability in Cu$_2$ ZnSnS$_4$ and Cu$_2$ ZnSnSe$_4$ From Stoichiometry
Growth and characterization of kesterite Cu{sub 2}ZnSn(S{sub x}Se{sub 1−x}){sub 4} crystals for photovoltaic applications