Study of Vanadium Difluoride AVF3 (A = Na, K, Rb) for Optoelectronic and Thermoelectric Device Applications via Ab Initio Calculations

Abstract

The cubic vanadium difluoride AVF3 (A = Na, K, Rb) are investigated as potential candidates for magnetic, optical, and thermoelectric device applications using density functional theory (DFT). The spin-polarized electronic properties are calculated for observing the exchange splitting to elucidate the ferromagnetic (FM) nature, which further confirmed by computed Jahn-Teller (ΔJT), direct Δx(d), and indirect exchange Δx(pd) energies. Owing to the strong hybridization mediated between V-3d and F-2p states, the V magnetic moment is found decreasing and fractional magnetic moments at A and F sites appear. The optoelectronic device applications are revealed by computing significant optical parameters. Boltzmann transport theory is utilized for computing thermoelectric applications using BoltzTraP, and various fundamental parameters are extracted and elaborated for understanding the thermoelectric natures of the studied perovskites.