First-principles study of defect formation in the photovoltaic semiconductor Cu2SnS3 for comparison with Cu2ZnSnS4 and CuInSe2

Hironori Nishihara, Tsuyoshi Maeda, Akio Shigemi, Takahiro Wada

doi:10.7567/jjap.55.04es08

<jats:title>Abstract</jats:title> <jats:p>The formation energies of neutral Cu, Sn, and S vacancies in monoclinic Cu<jats:sub>2</jats:sub>SnS<jats:sub>3</jats:sub> were calculated by first-principles pseudopotential calculations using plane-wave basis functions in typical points in a schematic ternary phase diagram of a Cu–Sn–S system. The formation energy of a Cu atom vacancy in Cu<jats:sub>2</jats:sub>SnS<jats:sub>3</jats:sub> under the Cu-poor condition has been calculated to be 0.23 eV, which is considerably smaller than those of Sn and S vacancies in Cu<jats:sub>2</jats:sub>SnS<jats:sub>3</jats:sub>. The results have been compared with those in Cu<jats:sub>2</jats:sub>SnZnS<jats:sub>4</jats:sub> and CuInSe<jats:sub>2</jats:sub> calculated with the same version of program code. The formation energy of a Cu atom vacancy in Cu<jats:sub>2</jats:sub>SnS<jats:sub>3</jats:sub> under the Cu-poor condition is smaller than those for Cu<jats:sub>2</jats:sub>SnZnS<jats:sub>4</jats:sub> (0.40 eV) and CuInSe<jats:sub>2</jats:sub> (0.50 eV). The results indicate that Cu vacancies are easily formed in Cu<jats:sub>2</jats:sub>SnS<jats:sub>3</jats:sub> under the Cu-poor condition as is the case with Cu<jats:sub>2</jats:sub>ZnSnS<jats:sub>4</jats:sub> and CuInSe<jats:sub>2</jats:sub>. In this respect, Cu<jats:sub>2</jats:sub>SnS<jats:sub>3</jats:sub> has the appropriate character of a light-absorbing material for thin-film solar cells, as is the case with Cu<jats:sub>2</jats:sub>ZnSnS<jats:sub>4</jats:sub> and CuInSe<jats:sub>2</jats:sub>.</jats:p>

First-principles study of defect formation in the photovoltaic semiconductor Cu<sub>2</sub>SnS<sub>3</sub> for comparison with Cu<sub>2</sub>ZnSnS<sub>4</sub> and CuInSe<sub>2</sub>

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