Strain engineered electronic and thermoelectric transport properties of SrNbO₃: Ab-initio study

In this work we investigated the thermoelectric transport properties of cubic oxide-based perovskite SrNbO 3 through strain engineering in lattice parameters and employing combinedly density functional theory (DFT) along with semiclassical Boltzmann transport theory within the constant relaxation time approximation. The optimized structure and electronic band structure reveal that SrNbO₃ exhibits metallic behavior under applied strain; however, the changes in electronic dispersion near the Fermi level significantly impact the carrier transport behavior. The Seebeck coefficient(S), the electrical conductivity(σ) and the power factor (Pf) were calculated as a function of chemical potential within the temperature range of 300–900 K. Obtained results show that strain alters the electronic states near the Fermi level, causing significant variation in the thermoelectric transport coefficients. The calculated power factor increases with temperature and gives a maximum value of approximately 9.7 × 10 10 Wm −1 K −2 S −1 at higher temperatures, demonstrating enhanced thermoelectric performance under optimal carrier concentration conditions. These results give insight into the strain-dependent electronic and transport properties of SrNbO₃ and suggest that strain engineering may be a viable route for tuning thermoelectric performance of oxide-based perovskite materials.