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[en] Doping is an effective approach for improving the photovoltaic performance of Cu 2 ZnSnS 4 (CZTS). The doping by substitution of Cu atoms in CZTS with Li and Ag atoms is investigated using density functional theory. The results show that the band gaps of Li 2xCu2(1 − x) ZnSnS 4 and Ag 2xCu2(1 − x) ZnSnS 4 can be tuned in the ranges of 1.30–3.43 and 1.30–1.63 eV, respectively. The calculation also reveals a phase transition from kesterite to wurtzite-kesterite for Li 2x Cu 2(1 − x) ZnSnS 4 as x is larger than 0.9. The tunable band gaps of Li 2x Cu 2(1 − x) ZnSnS 4 and Ag 2xCu2(1 − x) ZnSnS 4 make them beneficial for achieving band-gap-graded solar cells. (paper)
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