First-principles study of electronic structure of CuSbS2 and CuSbSe2 photovoltaic semiconductors

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Abstract We studied the features of CuSbS 2 (CAS) and CuSbSe 2 (CASe), two proposed photovoltaic compounds, and clarified their electronic structures by first-principles calculations and compared them to the chalcopyrite-type CuInSe 2 results. For both CAS and CASe, the calculated enthalpies of formation of the chalcostibite phases were considerably lower than those of the chalcopyrite phases. Therefore, we considered that the chalcostibite phase is more stable for CAS and CASe. In their band structure calculated with the HSE06 hybrid functional, the valence band maxima of CAS and CASe were located at the Γ-point, and the conduction band minima were located at the R-point. Their second lowest conduction band was located at the Γ-point, whose energy level nearly equaled the R-point. For CAS (CASe), the partial density of the states shows the character of the Cu 3d and S 3p (Se 4p) orbitals at the top of the valence bands and the Sb 5p and S 3p (Se 4p) orbitals at the bottom of the conduction bands. The conduction bands of CAS and CASe have a p-orbital character (Sb 5p) that differs from the s-orbital character (In 5s) of CuInSe 2 . It is for the reason that CAS and CASe do not have a chalcopyrite structure but a chalcostibite-type structure. The calculated absorption coefficient of CuSbS 2 (10 4 –10 5 cm − 1 ) is comparable to that of CuInSe 2 .