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As a possible alternative to organic-inorganic hybrid perovskite halide,inorganic Cs2SnI6 has drawn more and more research attention recently. In orderto find more Cs2SnI6 derivatives as the potential solar cell absorbermaterials, I- ions in Cs2SnI6 are replaced by other halogen ions and forms theCs2SnI6-nXn (X=F, Cl, Br; n=1~6) compounds, whose atomic structures, electronicstructures and optical absorption are investigated by first principlescalculation. When the alloying level n increases, the mean lattice constants,the weighted Sn-X and Cs-X bond lengths all decreases linearly; the bond lengthof each Sn-X diminishes slightly inside the octahedral structure; Eg ofCs2SnI6-nXn increases nonlinearly. Eleven Cs2SnI6-nXn compounds have an Egbetween 1.0 eV and 2.0 eV and so can be potentially used as the lightabsorption layer of solar cells. Their partial DOS demonstrate that as thealloying level n increases, I 5p orbital in VBM and CBM is graduallysubstituted by Br 4p, or Cl 3p, or F 2p orbital. The eleven Cs2SnI6-nXn alloysall have a direct bandgap although the lattice distortion induced by thealloyed X- ion.

Atomic structure, electronic structure and optical absorption of  inorganic perovskite compounds Cs2SnI6-nXn (X=F, Cl, Br; n= 0~6): A  first-principles study