Investigation of structural, magnetic, electronic, and optical properties for transition metal doped Cs2Sb2Cl6 using DFT calculation

Abstract

By using 1st principle’s computation, structural stability, electronic, magnetic and optical properties of new transition metal doped double perovskite material Cs₂Sb₂Cl₆ is explored by GGA approximation using Density functional theory (DFT). Cs₂Sb₂Cl₆ showed metallic bandgap and stability in non-magnetic (NM) phase. Doped the transition metal (TM = Ti, V, Cr, Mn, Fe, Co and Ni) in Cs₂Sb₂Cl₆, structural optimization resulting spin-polarized phase stability of Cs₂TMSbCl₆. Tolerance factor and effective mass were calculated for an efficient charge transport. Stability of studied compounds were found stable by thermodynamically, mechanically and dynamically. Electronic band structures show half-metal characteristics of all compounds and orbital contribution were discussed in total and partial density of states. The total magnetic moment of Cs₂TMSbCl₆ was calculated in the study, and the results showed that transition metal was primarily responsible for the material’s robustness in lattice constant compression by 20%, 20%, 14%, 13% and 6% respectively. To sum up, the more suitable and commendable candidate for spintronics among our studied double perovskite materials are Cs₂TiSbCl₆ , Cs₂VSbCl₆, Cs₂CrSbCl₆, Cs₂CoSbCl₆ and Cs₂NiSbCl₆ because such compounds have 100% polarization at Fermi level. High figure of marit shows the potential applications of these materials in thermoelectric generators.