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This work is aimed to study mixed-cation (hybrid methyl ammonium plusinorganic cations) halide perovskites using first principles Density FunctionalTheory (DFT) formalism in order to find their potential applications inperovskite based photovoltaics. This is an addition to the two previous studiesperformed by the author on high-throughput screening of hybrid halide andinorganic halide perovskites. This work involves mixing certain amounts of theinorganic cation to the organic site (methyl ammonium) and study the electronicstructure of the resultant. 63 perovskites have been simulated in theircalculated stable phases and their band gaps have been predicted. Band gaps areimportant parameters to predict as these indicate their potential to be used asopto-electronic devices. From the calculated band gaps, 37 perovskites arepredicted to be suitable for single junction as well as multi junction solarcell application, 7 are not suitable for either single or multi junction solarcells, and the rest 21 are suitable for multi junction but not for singlejunction solar cells. The study also shows interesting transition in the natureof the band gaps from indirect to direct and vice-versa caused at about 50% ofinorganic cation mixing.

Effect of inorganic cation mixing on hybrid halide perovskites using  density functional theory for application in single and multi junction  photovoltaics