Theoretical Limits on the Stability of Single-Phase Kesterite-Cu2ZnSnS4

Mowafak Al-Jassim, Pranab Sarker, Muhammad Huda

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22 Scopus Citations


The single-phase stability of Cu2ZnSnS4 (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 (VCu), 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.

Original languageAmerican English
Article numberArticle No. 035702
Number of pages13
JournalJournal of Applied Physics
Issue number3
StatePublished - 21 Jan 2015

Bibliographical note

Publisher Copyright:
© 2015 AIP Publishing LLC.

NREL Publication Number

  • NREL/JA-5K00-64016


  • bandgap
  • chemical potential
  • copper
  • density functional theory (df)
  • zinc


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