Investigation of structural, magneto-electronic, elastic, mechanical and thermoelectric properties of novel lead-free halide double perovskite Cs2AgFeCl6: First-principles calcuations

Abstract

The structural, elastic, mechanical, magneto-electronic and thermoelectric properties of Cs<inf>2</inf>AgFeCl<inf>6</inf> lead-free halide double perovskite have been extracted and explored by a cohesive analysis using spin-polarized Density Functional Theory (DFT) associated with Boltzmann transport scheme. The exchange-correlation potential is determined through the generalized gradient approximation (GGA) and modified Becke-Johnson (mBJ). It is crystallized into cubic structure of ferromagnetic phase. The lattice parameter is estimated to be close to experimental data. The Cs<inf>2</inf>AgFeCl<inf>6</inf> illustrates p-type ferromagnetic semiconducting properties. The 5 μB is estimated to have total magnetic moment with a necessary contribution for Fe atoms. The elastic properties prove that Cs<inf>2</inf>AgFeCl<inf>6</inf> is stable and ductile. The thermoelectric properties of Cs<inf>2</inf>AgFeCl<inf>6</inf> utilizing equations of Boltzmann transport through DFT into range, 100–900 K are calculated. The transport properties as figure of merit, power factor, electrical conductivity, electrical thermal conductivity and Seebeck coefficient are combined to evaluate its thermoelectric response. According to our findings, it is demonstrated that Cs<inf>2</inf>AgFeCl<inf>6</inf> is a promising candidate for thermoelectric applications at both high and low temperatures. © 2022 Elsevier B.V., All rights reserved.