Cation substitution effects on the structural, electronic and sun-light absorption features of all-inorganic halide perovskites
All-inorganic perovskites (such as CsPbI3) are emerging as new candidates for photovoltaic applications. Unfortunately, this class of materials present two important weaknesses in their way to commercialization: poor stability and toxicity. This paper explores the possibility of lessening both stability and toxicity related problems, as well as obtaining improved photovoltaic efficiencies through the propitious fine-tuning of the chemical composition. Therefore, a systematic ab initio study of the family of all-inorganic perovskites with the general formula RbaCs1−aSnbPb1−bI2Br (a = 0–0.125 and b = 0–1) is here presented. Our results provide a complete description on the connections between the chemical composition, crystal structure, intrinsic stability, electronic properties, and absorption features, pointing out that all-inorganic RbaCs1−aSnbPb1−bI2Br (a = 0.125 and 1 > b > 0.5) perovskites would be adequate candidates for photovoltaic applications with improved stability and reduced Pb concentration.
- Pablo Sánchez-Palencia, Gregorio García, Perla Wahnón & Pablo Palacios. Cation substitution effects on the structural, electronic and sun-light absorption features of all-inorganic halide perovskites. Inorganic Chemistry Frontiers, 2022. https://doi.org/10.1039/D1QI01553B
- Investigadores de la Universidad Politécnica de Madrid, publican los resultados de un importante trabajo usando recursos computacionales de CénitS [CénitS].