Investigation of spin polarized semiconductor Cs2XMoBr6 (X= Li, Na) compounds for spintronic and optoelectronic applications

This study has applied the density functional theory (DFT) to calculate the structural, magnetoelectronic, optical, and thermoelectric characteristics of Cs2XMoBr6 (X = Li, Na). The magnetic stability of studied compounds is examined by minimizing their total ground state energies. Also, both compounds exhibit cubic stability by tolerance factor as well as negative enthalpy of formation. The analysis of spin-dependent electronic properties reveals the semiconductor nature of mentioned materials in both spin-up/dn versions. The computed Eg of 0.90/1.99 eV in spin-up/dn sections for Cs2NaMoBr6 while Cs2LiMoBr6 reveals Eg of 1.99/1.21 eV in spin-up/dn version. The optical properties show that incident light is optimally absorbed in visible to ultraviolet areas, indicating their potential use in UV-based photo sensors and other photovoltaic gadgets. The Mo-atom primarily participate to the total magnetic moment (μB(Tot)) for Cs2XMoBr6. Further, the material's high figure of merit (ZT) > 0.7 within the 300–800 K temperature range for Cs2XMoBr6 indicate its high efficiency in thermoelectric (TE) applications. Semiconducting electronic bands with highly asymmetric spin polarization as well as greater TE efficiency, Cs2XMoBr6 materials are appropriate for uses in spintronics and energy harvesting.