For the exploration of secure lead-free perovskites for photo voltaic cell software, we suggest a sequence of Dion−Jacobson (DJ) double perovskites with formulation of BDA2MIMIIIX8 (BDA = 1,4-butanediamine) by substituting two Pb2+ in BDAPbI4 with the pair of MI+ (Na+, Ok+, Rb+, Cu+, Ag+, and Au+) and MIII3+ (Bi3+, In3+, and In3+). First-principles calculations demonstrated the thermal stabilities of all proposed BDA2MIMIIIX8 perovskites. The digital properties of BDA2MIMIIIX8 rely strongly on the selection of MI+ + MIII3+ and structural archetype, and three out of 54 candidates with appropriate photo voltaic band gaps and superior optoelectronic properties are chosen for photovoltaic software. A highest theoretical maximal effectivity over 31.6 % is based for BDA2AuBiI8. The DJ construction induced interlayer interplay of apical I−I atoms is discovered taking part in essential function in selling the optoelectronic efficiency of the chosen candidates. This research offers new idea for designing lead free perovskites for environment friendly photo voltaic cells.
