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.

中文翻译：

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钒掺杂 BaTiO3 作为高性能热电材料：电子结构工程的作用

摘要 众所周知，热电（TE）材料是缓解能源危机最抢手的材料。由于其复杂的特性，开发一种高效、无毒、经济、丰富且稳定的热电材料非常困难。BaTiO3 是一种钙钛矿材料，由于其高度可调的电子结构，显示出作为 TE 材料的巨大潜力。在此，我们首次报道了使用掺杂剂来提高 BaTiO3 的塞贝克系数。我们使用第一性原理密度泛函理论计算来研究钒掺杂在 BaTiO3 中的影响，并且我们首次报道了 V 作为 BaTiO3 中的共振掺杂剂。对位点占用效应的研究表明，Ba 位点中的 V 通过在费米能级引入共振能级来扭曲导带以下的态密度。基于 Boltzmann 关系的传输特性计算预测 V 掺杂的 BaTiO3 是一种潜在的 TE 材料。该结果还为 BaTiO3 作为多功能材料的开发提供了新的见解。