Vanadium based XVO₃ (X=Na, K, Rb) as promising thermoelectric materials: First-principle DFT calculations

We investigate structural, mechanical, thermodynamic, and thermoelectric properties of vanadium-based XVO₃ (X=Na, K, Rb) materials using density functional theory (DFT) based calculations. The structural and thermodynamic stabilities are probed by the tolerance factor (0.98, 1.01, and 1.02) with the negative value of enthalpy of formation. Mechanical properties are analyzed in the form of Born stability criteria, ductile/brittle nature (Poisson and Pugh's ratios) and anisotropy factor. To explore the electronic transport properties, we study the electrical conductivity, thermal conductivity, Seebeck coefficient and power factor in terms of chemical potential and temperature. High values of Seebeck coefficient at room temperature may find the potential of the studied perovskites in thermo-electrics devices.