In this study, substitution effects of group 4 elements in Fe2TiSn thermoelectric material are studied by using density functional theory (DFT) and semi-classical Boltzmann transport theory. All of the substitution elements showed the most thermodynamic preference for the Sn site, and these substitutions for Fe2TiSn did not give much influence in the stability and mechanical property of Fe2TiSn. e2TiSn[Formula: see text]Pb[Formula: see text], and thermoelectric calculations showed the prominence of [Formula: see text]-type on [Formula: see text]-type dopingin these materials. The highest Seebeck coefficients of these compounds were −148, −228, −165 and −120 [Formula: see text]V/K for [Formula: see text]-type of Fe2TiSn, Fe2TiSn[Formula: see text]Si[Formula: see text], Fe2TiSn[Formula: see text]Ge[Formula: see text] and Fe2TiSn[Formula: see text]Pb[Formula: see text], respectively. The results showed that Si and Ge partial substitutions for Fe2TiSn could be the effective methods to enhance the thermoelectric property, and the maximum dimensionless figure of merit (ZT) at room temperature reached about 0.7 ([Formula: see text]cm[Formula: see text] [Formula: see text]-type doping concentration) in Fe2TiSn[Formula: see text]Si[Formula: see text] and 0.6 ([Formula: see text]cm[Formula: see text] [Formula: see text]-type doping concentration) in Fe2TiSn[Formula: see text]Ge[Formula: see text].

中文翻译：

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Fe2TiSn中4族元素取代热电性能变化的理论研究

在本研究中，第 4 族元素在 Fe 中的替代效应2利用密度泛函理论（DFT）和半经典玻尔兹曼输运理论研究了TiSn热电材料。所有取代元素都表现出对 Sn 位点的最大热力学偏好，并且这些对 Fe 的取代2TiSn 对 Fe 的稳定性和力学性能没有太大影响2钛锡。e2TiSn[分子式：见文字]Pb[分子式：见文字]，热电计算表明[分子式：见文字]型掺杂在这些材料中的[分子式：见文字]型的突出。这些化合物的最高塞贝克系数为 -148、-228、-165 和 -120 [公式：见文本]V/K [公式：见文本]-型 Fe2钛锡、铁2TiSn[公式：见正文]Si[公式：见正文]，Fe2TiSn[公式：见正文]Ge[公式：见正文]和Fe2TiSn[公式：见正文]Pb[公式：见正文]，分别。结果表明，Si和Ge部分取代了Fe2TiSn可能是提高热电性能的有效方法，室温下最大无量纲品质因数（ZT）达到约0.7（[公式：见文]cm[公式：见文][公式：见文]-型掺杂浓度）在 Fe2TiSn[公式：见文]Si[公式：见文]和0.6（[公式：见文]cm[公式：见文][公式：见文]-型掺杂浓度）在Fe中2TiSn[公式：见正文]Ge[公式：见正文]。