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The stable charge states of vacancies in the solar cell absorber materialCu2ZnSnS4 are investigated using Kohn-Sham (KS) defect-induced single particlelevels analysis by concerning the screened Coulomb hybrid functional. We foundout that the Cu, Zn and S vacancies (denoted by VCu, VZn, VS) do not inducesingle particle defect levels in the vicinity of the band gap thus each of themhas only one stable charge state corresponding to the fully occupied valenceband VCu1-, VZn2- and VS0, respectively (and therefore cannot account for anydefect transition energy levels). The Sn vacancy (VSn) has three stable chargestates VSn2-, VSn3- and VSn4-, which may account for two charge transitionenergy levels. By comparing with previous charge transition energy levelsstudies, our results indicate that the examination of stable charge states is anecessary and important step which should be done before charge transitionenergy levels calculations.

The examination of stable charge states of vacancies in Cu2ZnSnS4