Shenoy U.S.Bhat D.K.2021-05-052021-05-052020Materials Today Chemistry Vol. 18 , , p. -https://doi.org/10.1016/j.mtchem.2020.100384https://idr.nitk.ac.in/handle/123456789/16721It 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. BaTiO3, 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 BaTiO3. We used first-principles density functional theory calculations to study the effect of vanadium doping in BaTiO3, and for the first time, we report that V acts as a resonant dopant in BaTiO3. 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 BaTiO3 to be a potential TE material. The results also provide new insights into development of BaTiO3 as a multifunctional material. © 2020 Elsevier LtdArticle