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首页> 外文期刊>Physical chemistry chemical physics: PCCP >Composition conserving defects and their influence on the electronic properties of thermoelectric TiNiSn
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Composition conserving defects and their influence on the electronic properties of thermoelectric TiNiSn

机译：构图保护缺陷及其对热电锡电子特性的影响

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摘要

Formation of composition conserving defects is an inherent feature that appears in compounds for thermoelectric applications during the processes of their fabrication. Different types of such defects including exchange antisite defects, Schottky defects, and triple-, quatro- and penta-defects in TiNiSn are considered. Density functional theory calculations of the energy of formation of these defects are carried out. It is demonstrated that their formation may lead to a significant decrease of the band gap (E-g), simultaneously causing a transformation to p-type or semi-metal conductivity in this material. The role of nanopores is discussed. It is shown that preparing nanoporous compounds may be an efficient way to create p-type TiNiSn, simultaneously decreasing the thermal conductivity and improving its thermoelectric parameters.
机译：组合物节省缺陷的形成是在其制造过程中出现在热电应用中的化合物中的固有特征。 考虑了不同类型的这种缺陷，包括交换反筋缺陷，肖特基缺陷和Tinisn中的三倍，Quatro-和Penta缺陷。 进行了这些缺陷的形成能量的密度函数理论计算。 证明它们的形成可能导致带隙（E-G）的显着降低，同时导致该材料中的p型或半金属电导率转化。 讨论了纳米孔的作用。 结果表明，制备纳米多孔化合物可以是产生p型Tinisn的有效方法，同时降低导热率并改善其热电参数。

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