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Title: Theoretical limits on the stability of single-phase kesterite-Cu{sub 2}ZnSnS{sub 4}

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.
Authors:
;  [1] ;  [2]
  1. Department of Physics, University of Texas at Arlington, Arlington, Texas 76019 (United States)
  2. National Renewable Energy Laboratory, Golden, Colorado 80401 (United States)
Publication Date:
OSTI Identifier:
22412977
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 117; Journal Issue: 3; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; COPPER COMPOUNDS; EFFICIENCY; PHASE STABILITY; PHASE STUDIES; PHOTOVOLTAIC EFFECT; STOICHIOMETRY; TIN SULFIDES; VACANCIES; ZINC COMPOUNDS; ZINC SULFIDES