A comprehensive study was performed for the design of ABX 3 perovskites, (A = Li, K, Na, B = Ge, Sn, Pb, X = F, Cl, Br, I) and organic hole transfer materials, HTMs (Fu-2a, Fu-2b, Fu-2c, and Dm-Q) for efficient perovskite solar cells (PSCs) through quantum chemistry calculations. Photovoltaic characteristics of the investi- gated perovskites are strongly affected by the halide anions. The results reveal that reducing the exciton binding energy of perovskites enhances the rate of the forma- tion/dissociation of holes and electrons so F-based perovskites are superior from this viewpoint. Additionally, the electron and hole injection processes are more favorable in the case of the F-based perovskites in comparison with other studied perovskites. Moreover, spectroscopic properties of the perovskites demonstrate that KSnCl3 , NaSnCl3 , and F-based perovskites exhibit a greater ability of the light-harvesting and incident photon to current conversion efficiency. Ultimately, based on diverse ana- lyses, F-based perovskites, KSnCl 3 and NaSnCl 3 are the preferred candidates to be applied in the PSCs due to an excellent incident photon to current conversion effi- ciency, light-harvesting efficiency, short circuit current, and solar cell final efficiency.

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