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Halide double perovskites have recently been proposed as potentialenvironmentally friendly alternatives to organic group and lead based hybridhalide perovskites. In particular, Cs2BiAgX6 have been synthesized and found toexhibit tunable band gaps in the visible range. However, the band gaps of thesecompounds are indirect, not ideal for applications in thin film photovoltaics.Here in this work we have carried out systematic modelling, using a materialsgenome approach in the framework of the density functional theory (DFT), toformulate a new system of solar absorption layer based on Cs2InAgX6 and itsheterojunction device. Through Cl partial substitution on Br in Cs2InAgBr6 tooptimize its thermodynamic stability after the calculation of ATAT proportionsearching and Gibbs free energy, we have identified a series of stable cubicstructured phases, with the general formula of Cs2AgInBr(6-x)Clx, as remarkablesolar absorption layer to enable harvesting the solar energy. The optimizedCs2InAgBr5Cl compound is a marvellous solar absorption layer, with direct 1.92eV bandgap and high solar absorption ability, consistent with Cs2InAgBr6 atstandard room temperature (298 K). Assembling with anatase as n type TCO andCs6Ag4In4Br18Cl4 as p type TCO fabricated by introducing Cs_Br defect, theheterojunction is integrated into PSCs based on the standard pin structure(TiO2_Cs2InAgBr5Cl_Cs6Ag4In4Br18Cl4), the lattice mismatching, microscopicfunction and band offset are evaluated for this well designed device.

Exploring inorganic and nontoxic double perovskites Cs$_2$AgInBr$_{6-x}$Cl$_x$ from material selection to device design in material genome approach