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Perovskites have recently attracted interest in the field of solar energy due to their excellent photovoltaic properties. We herein present a new approach to the composition of lead free perovskites via mixing of halide and oxide perovskites that share the cubic ABX3 structure. Using first-principles calculations through Density Functional Theory, we systematically investigated the atomic and electronic structures of mixed perovskite compounds composed of four cubic ABX3 perovskites. Our result shows that the B and X atoms play important roles in their band structure. On the other hand, their valence bands contributed by O-2p, Rh-4p, and Ti-3p orbitals, and their electronic properties were determined by Rh-O and Ti-O bonds. With new understandings of the electronic properties of cubic halide or oxide perovskites, we lastly combined the cubic perovskites in various configurations to improve stability and tune the bandgap to values desirable for photovoltaic cell applications. Our investigations suggest that the mixed perovskite compound Cs2Sn2Cl3I3Sr2TiRhO6 produced a bandgap of 1.2 eV, which falls into the ideal range of 1.0 to 1.7 eV, indicating high photo-conversion efficiency and showing promise towards solar energy applications.

Tuning Bandgaps of Mixed Halide and Oxide Perovskites CsSnX3 (X=Cl, I), and SrBO3 (B=Rh, Ti)