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首页> 外文期刊>Dalton transactions: An international journal of inorganic chemistry >Thermoelectric properties of Zn-doped Ca_5In_2Sb _6
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Thermoelectric properties of Zn-doped Ca_5In_2Sb _6

机译：Zn掺杂Ca_5In_2Sb_6的热电性能

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摘要

The Zintl compound Ca_5Al_2Sb_6 is a promising thermoelectric material with exceptionally low lattice thermal conductivity resulting from its complex crystal structure. In common with the Al analogue, Ca_5In_2Sb_6 is naturally an intrinsic semiconductor with a low p-type carrier concentration. Here, we improve the thermoelectric properties of Ca_5In_2Sb_6 by substituting Zn~(2+) on the In~(3+) site. With increasing Zn substitution, the Ca_5In_(2-x)Zn_xSb_6 system exhibits increased p-type carrier concentration and a resulting transition from non-degenerate to degenerate semiconducting behavior. A single parabolic band model was used to estimate an effective mass in Ca _5In_2Sb_6 of m* = 2m_e, which is comparable to the Al analogue, in good agreement with density functional calculations. Doping with Zn enables rational optimization of the electronic transport properties and increased zT in accordance with a single parabolic band model. The maximum figure of merit obtained in optimally Zn-doped Ca _5In_2Sb_6 is 0.7 at 1000 K. While undoped Ca _5In_2Sb_6 has both improved electronic mobility and reduced lattice thermal conductivity relative to Ca_5Al _2Sb_6, these benefits did not dramatically improve the Zn-doped samples, leading to only a modest increase in zT relative to optimally doped Ca_5Al_2Sb_6.
机译：Zintl化合物Ca_5Al_2Sb_6是一种很有前途的热电材料，由于其复杂的晶体结构而具有格外低的晶格热导率。与Al类似物一样，Ca_5In_2Sb_6自然是具有低p型载流子浓度的本征半导体。在这里，我们通过在In〜（3+）位置上代替Zn〜（2+）来改善Ca_5In_2Sb_6的热电性能。随着Zn取代量的增加，Ca_5In_（2-x）Zn_xSb_6系统表现出更高的p型载流子浓度，并由此导致从非简并过渡到简并的半导体行为。使用单个抛物线能带模型来估计Ca _5In_2Sb_6中的有效质量m * = 2m_e，与Al类似物相当，与密度泛函计算非常吻合。 Zn的掺杂可以合理地优化电子传输特性，并根据单个抛物线能带模型提高zT。最佳的Zn掺杂Ca _5In_2Sb_6在1000 K时获得的最大品质因数为0.7。相对于Ca_5Al _2Sb_6，未掺杂的Ca _5In_2Sb_6既具有改善的电子迁移率，又具有降低的晶格导热率，但是这些好处并未显着改善Zn掺杂的样品，相对于最佳掺杂的Ca_5Al_2Sb_6，zT只会适度增加。

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