• Gallardo-Hernández, Salvador
• Ornelas-Cruz, Iván
• Diaz, José Juan
• Koudriavtsev, Iouri
• Mansurova, Svetlana
• Velumani, S.

Abstract

<jats:title>Abstract</jats:title><jats:p>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<jats:sub>3</jats:sub>, CH<jats:sub>3</jats:sub>NH<jats:sub>3</jats:sub>PbI<jats:sub>3</jats:sub> and HC(NH<jats:sub>2</jats:sub>)<jats:sub>2</jats:sub>PbI<jats:sub>3</jats:sub>. 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.</jats:p>

Topics

• perovskite
• compound
• Hydrogen