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In-growth or post-deposition treatment of $Cu_{2}ZnSnS_{4}$ (CZTS) absorberlayer had led to improved photovoltaic efficiency, however, the underlyingphysical mechanism of such improvements are less studied. In this study, thethermodynamics of Na and K related defects in CZTS are investigated from firstprinciple approach using hybrid functional, with chemical potential of Na and Kestablished from various phases of their polysulphides. Both Na and Kpredominantly substitute on Cu sites similar to their behavior in$Cu(In,Ga)Se_{2}$, in contrast to previous results using the generalizedgradient approximation (GGA). All substitutional and interstitial defects areshown to be either shallow levels or highly energetically unfavorable. Defectcomplexing between Na and abundant intrinsic defects did not show possibilityof significant incorporation enhancement or introducing deep n-type levels. Thepossible benefit of Na incorporation on enhancing photovoltaic efficiency isdiscussed. The negligible defect solubility of K in CZTS also suggests possiblesurfactant candidate.

Defect Properties of Na and K in Cu2ZnSnS4 from Hybrid Functional Calculation