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Structural stability, electronic structure and optical properties ofCH3NH3BaI3 hybrid perovskite is examined both from theory as well asexperiment. Solution-processed thin films of CH3NH3BaI3 exhibited a high bandgap of approximately 3.87 eV, which is in excellent agreement with thetheoretical estimate of 4 eV. Also, the XRD patterns of the thin films matchwell with the l-peaks of the simulated pattern obtained from the relaxed unitcell of CH3NH3BaI3, crystallizing in the I4/mcm space group, with latticeparameters, a = 9.30 A, c = 13.94 A. Atom projected density of state and bandstructure calculations reveal the conduction and valence band edges to becomprised primarily of Barium d-orbitals and Iodine p-orbitals, respectively.The larger band gap of CH3NH3BaI3 compared to CH3NH3PbI3 can be attributed tothe lower electro-negativity coupled with the lack of d-orbitals in the valenceband of Ba{2+}. A more detailed analysis reveals the excellent chemical andmechanical stability of CH3NH3BaI3 against humidity, unlike its lead halidecounterpart, which degrades under such conditions. The dopability of theCH3NH3BaI3 compound e.g. by doping La on the Ba site combined with itsstructural and mechanical stability under the ambient conditions, suggests thiscompound as a promising candidate for transparent conductor applications,especially for all perovskite solar cells.

physical review. b./physical review. b

Crystal structure, stability and optoelectronic properties of the  organic-inorganic wide bandgap perovskite CH3NH3BaI3: Candidate for  transparent conductor applications