Analysis of the bonding’s energy in metal-halide perovskites and brief evaluation of meta-GGA functionals TPSS and revTPSS

Abstract Metal-halide perovskites, known for their remarkable photovoltaic performance and ease of production, have garnered global attention in material science. Addressing scalability requires tackling the technology’s primary challenge: instability. Crucial insights into the complex chemistry of these materials are imperative for progress. The present study focused on well-known perovskites, namely CsPbI 3 , CH 3 NH 3 PbI 3 and HC(NH 2 ) 2 PbI 3 . Through both cohesive energy and ICOHP analysis, the chemical bonding of these compounds. Additionally, a comparative evaluation of the functionals of TPSS, revTPSS, HCTH/407, and PBE was made through bandgap determination. The key findings of this study were: i) having confirmed the predominantly ionic nature of lead halide interactions; ii) having pointed out the predominantly covalent nature of the molecules’ constituents binding; iii) having found that the strongest hydrogen bonds are formed by methylammonium; and iv) having nourished the utility of the TPSS meta-GGA functional in calculating the band gap of organic–inorganic perovskites. The results presented here could be important to the understanding and description of metal halide perovskite materials.