The spin-polarized computations on the mechanical, structural, electronic, magnetic, transport and optical traits of A ₂ BMoI ₆ (A = K/Rb; B = Rb/Li) double perovskites for sustainable energy applications

In this paper, we have used the spin-polarized computations to evaluate the physical properties of A 2 BMoI 6 ([Formula: see text]/Rb; [Formula: see text] Rb/Li). Minimum ground state energy for both compounds is attained via volume optimization curves. Both materials offer thermodynamic and structural stability as verified via tolerance factor and negative formation energies. The computed elastic constants via compliance matrix ([Formula: see text], C[Formula: see text], C[Formula: see text]) fully support the Born’s stability measures. The mechanical characteristics of K 2 RbMoI 6 show ductility, whereas Rb 2 LiMoI 6 shows brittleness. High melting temperatures are also obtained for K 2 RbMoI 6 and Rb 2 LiMoI 6 which implies strong atomic strength of the atoms with the crystal lattice. The electronic characteristics of K 2 RbMoI 6 and Rb 2 LiMoI 6 in both spin channels demonstrate semiconducting behavior. Both materials tend to absorb more incident radiations in the UV region as revealed through their optical characteristics. Thermoelectric properties of A 2 BMoI 6 ([Formula: see text]/Rb; [Formula: see text] Rb/Li) revealed a high ZT value for both studied compounds, which infers that these materials are efficient for converting waste heat into electricity.