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Title: Vanadium-doped BaTiO3 as high performance thermoelectric material: role of electronic structure engineering
Authors: Shenoy U.S.
Bhat D.K.
Issue Date: 2020
Citation: Materials Today Chemistry Vol. 18 , , p. -
Abstract: It 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 Ltd
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