Shenoy, U.S.Bhat, D.K.2026-02-052020Materials Today Chemistry, 2020, 18, , pp. -https://doi.org/10.1016/j.mtchem.2020.100384https://idr.nitk.ac.in/handle/123456789/23553It is well known that thermoelectric (TE) materials are the most sought-after ones to mitigate energy crisis. Development of an efficient non-toxic, economic, abundant, and stable TE material is quite difficult due to its complicated traits. BaTiO<inf>3</inf>, a perovskite material shows a tremendous potential as a TE material due to its highly tunable electronic structure. Herein, for the first time we report use of dopant to improve the Seebeck coefficient of BaTiO<inf>3</inf>. We used first-principles density functional theory calculations to study the effect of vanadium doping in BaTiO<inf>3,</inf> and for the first time, we report that V acts as a resonant dopant in BaTiO<inf>3</inf>. The study on effect of site occupancy reveals that V in Ba site distorts the density of states below the conduction band by introducing resonance level at the Fermi level. The transport property calculations based on Boltzmann's relation predicts V-doped BaTiO<inf>3</inf> to be a potential TE material. The results also provide new insights into development of BaTiO<inf>3</inf> as a multifunctional material. © 2020 Elsevier LtdCalculationsDensity functional theoryElectronic structureEnergy policyPerovskiteVanadiumDensity of stateFirst-principles density functional theoryMulti-functional materialsResonance levelsStructure engineeringThermo-Electric materialsThermoelectric materialVanadium dopingBarium titanate