Analysis of the bondings energy in metal-halide perovskites and brief evaluation of meta-GGA functionals TPSS and revTPSS Academic Article uri icon

abstract

  • AbstractMetal-halide perovskites, known for their remarkable photovoltaic performance and ease of production, have garnered global attention in material science. Addressing scalability requires tackling the technologys 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 CsPbI3, CH3NH3PbI3 and HC(NH2)2PbI3. 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 organicinorganic perovskites. The results presented here could be important to the understanding and description of metal halide perovskite materials.

published proceedings

  • Journal of Materials Science

author list (cited authors)

  • Diaz, J. J., Ornelas-Cruz, I., Cano, F. J., Velumani, S., Gallardo-Hernndez, S., Koudriavtsev, I., & Mansurova, S.

citation count

  • 0

complete list of authors

  • Diaz, José Juan||Ornelas-Cruz, Iván||Cano, Francisco J||Velumani, S||Gallardo-Hernández, Salvador||Koudriavtsev, Iouri||Mansurova, Svetlana

publication date

  • February 2024