Exploring properties of organometallic double perovskite (CH3NH3)2AgInCl6: A novel material for energy conversion devices

Abstract

Distinct types of materials are being explored for usage in thermoelectric (TE) and photovoltaic (PV) systems in order to alleviate the energy problem. In order to create nontoxic, more stable, and best-performance energy convergence devices, the state-of-the-art hybrid halide double perovskites (HHDPs) compound has been identified as a potential TE material and potential replacement for hazardous lead. We have proposed a new HHDP material (CH3NH[Formula: see text]AgInCl6 and performed its theoretical investigation via the full potential linear augmented plane wave (FP-LAPW) method. The computational results show that the studied compound exhibits a direct bandgap of 3.708[Formula: see text]eV and has exceptional PV characteristics in the ultraviolet (UV) region. The obtained thermodynamic (TD) characteristics confirm that the titled compound is thermally stable at various temperatures and pressures. At 300 K, the examined HHDP material has the highest ZT (=2.23) in the p-region. Materials with higher ZTe values are substantially more important for generating electrical energy through waste heat. The ZTe result validates the use of these materials in TE devices at ambient temperature. The parameters of this compound have been computed for the first time. This study identifies (CH3NH[Formula: see text]AgInCl6 as a novel HHDP compound. Through an in-depth exploration of its properties, this study offers valuable insight for further research with potential applications in clean energy systems.