Ab Initio Study of the Physical Characteristics of CsPb1-xMoxBr3 Perovskites

Doped CsPbBr3 perovskites are recently in great interest because of their potential in tandem solar cell applications. In this study, the structural, electronic, magnetic, thermoelectric, and optical properties of CsPb1-xMoxBr3 (x=0, 0.25, 0.5, 0.75) cubic phase perovskites are investigated by using density functional theory and semi-classical Boltzmann transport theory. The trend of the lattice parameters decreases with increasing the Mo concentration, which corresponds to Vegard’s law. The stability of all studied compounds is proved by estimating the cohesive energy and phonons frequency modes at Γ points. There is no certain trend in band gap variation, but the minimum band gap (1.386 eV PBE or 1.872 eV mBJ) has occurred at x=0.5. The values of the absorption coefficient are slightly significant near the infrared region for Mo-doped compounds and this could make them promising candidates in infrared applications. Furthermore, the spin-polarized DOS revealed their ferromagnetic half-metal behavior. The figure of merit at spin-up at room temperature is close to 1.0 for doped compounds.