Theoretical Insights of Designing Perovskite Materials for Optoelectronic Applications

ABX \(_3\) perovskitePerovskites have brought an immense revolution in the field of optoelectronics and solar cellSolar cell. The development of organic-inorganic lead halide perovskitesLead halide perovskites for solar cellSolar cell application has drawn researchers’ attention toward structures derived from perovskitesPerovskites for optoelectronic applications. Several structural strategies have been proposed for designing new categories of perovskite materialsPerovskite materials that originate from the basic ABX \(_3\) . Moreover, density functional theoryDensity functional theory (DFT) eases the modeling of new derivatives of conventionalConventional ABX \(_3\) perovskitesPerovskites. It includes further analysis like structural and thermodynamic stabilityStability, electronic propertiesElectronic properties and optical propertiesOptical properties. Additionally, based on the different structural designs and constituent elements these derivatives have been categorized into different categories such as double perovskitesDouble perovskites, vacancy-ordered double perovskitesDouble perovskites, layered perovskitesPerovskites, ruddlesden-popper phasesRuddlesden-Popper phases, and chalcogenides. Many of these derivatives exhibit suitable properties for optoelectronic applications. Still, an idealIdeal alternative, which fully replaces the conventionalConventional organic-inorganic perovskitePerovskites in terms of performance is a big question.