Developing new thermoelectric materials with high performance can broaden the thermoelectric family and is the key to fulfill extreme condition applications. In this work, we proposed two new high-temperature thermoelectric materials—MgV₂O₅ and CaV₂O₅—which are derived from the interface engineered V₂O₅. The electronic and thermoelectric properties of V₂O₅, MgV₂O₅, and CaV₂O₅ were calculated based on first principles and Boltzmann semi-classical transport equations. It was found that although V₂O₅ possessed a large Seebeck coefficient, its large band gap strongly limited the electrical conductivity, hence hindering it from being good thermoelectric material. With the intercalation of Mg and Ca atoms into the van der Waals interfaces of V₂O₅, i.e., forming MgV₂O₅ and CaV₂O₅, the electronic band gaps could be dramatically reduced down to below 0.1 eV, which is beneficial for electrical conductivity. In MgV₂O₅ and CaV₂O₅, the Seebeck coefficient was not largely affected compared to V₂O₅. Consequently, the thermoelectric figure of merit was expected to be improved noticeably. Moreover, the intercalation of Mg and Ca atoms into the V₂O₅ van der Waals interfaces enhanced the anisotropic transport and thus provided a possible way for further engineering of their thermoelectric performance by nanostructuring. Our work provided theoretical guidelines for the improvement of thermoelectric performance in layered oxide materials.

中文翻译：

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V2O5，MgV2O5和CaV2O5的电子和热电性质

开发高性能的新型热电材料可以拓宽热电系列，这是满足极端条件应用的关键。在这项工作中，我们提出了两种新的高温热电材料-MgV ₂ O ₅和CaV ₂ O ₅，它们是从界面工程V ₂ O ₅衍生而来的。的V中的电子和热电性能₂ ø ₅，MGV ₂ ø ₅，和CaV的₂ ö ₅是根据第一原则和玻尔兹曼半经典输运方程来计算。发现尽管V ₂ O₅具有大的塞贝克系数，其大的带隙强烈地限制了电导率，因此阻碍了其成为良好的热电材料。通过将Mg和Ca原子插入V ₂ O _5的范德华界面，即形成MgV ₂ O ₅和CaV ₂ O ₅，电子带隙可以显着减小至0.1 eV以下，这是有益的导电性。在MGV ₂ ö ₅和CaV的₂ ø ₅，塞贝克系数没有在很大程度上影响都比V ₂ ö ₅。因此，期望热电性能的显着提高。此外，将Mg和Ca原子插入V ₂ O ₅范德华界面中会增强各向异性传输，因此为通过纳米结构进一步工程化其热电性能提供了可能的方式。我们的工作为提高层状氧化物材料的热电性能提供了理论指导。