Elucidating the effect of Vx doped LaFe1−xO3 for advanced optical, spintronic, and thermoelectric devices

In this theoretical work, we perform an investigation to study the influence of V doping in LaFeO3 (LFO). For V doping, the opted Fe site shows remarkable modifications in the inherited attributes of pristine LFO. We use formation energies and optimizations to explore the ground state structural stability. Electronic properties of stable structures reveal large spin polarization effects with spin-up (metallic) and spin-down (semiconducting) configurations. We observe the highest ferromagnetism for V-25% doping which is a suitable candidate for application in magnetic tunnel junctions. Optical analysis reveals that the studied materials are highly transparent under incident light. All thermoelectric results suggest that the compounds can be categorized as p-type doping. The thermoelectric parameters predict that the present compounds have beneficial thermoelectric industrial applications, especially V0.25-LFO and V0.5-LFO. We expect that these compounds are suitable functional materials for novel magnetic or spintronic devices and as transparent conducting materials.