空穴掺杂钴基Heusler相高温热电材料
Hole-doped cobalt-based Heusler phases as prospective high-performance high-temperature thermoelectrics
摘要：
基于第一性原理电子计算的材料设计已被证明是一种富有成效的策略，以确定具有良好品质因数的新热电材料。最近的电子结构计算预测，在钴基半Heusler系统的功率因数高于CoTiSb可以实现p型掺杂的CoVSn，CoNbSn，CoTaSn，CoMoIn，和CoWIn。在这里，使用第一性原理方法和半经典玻尔兹曼输运理论，我们调查这些材料的电和热输运性质。在室温下的所有系统的计算的热导率低于CoTiSb的热导率，与CoMoIn和CoWIn具有几乎3倍低于CoTiSb的热导率。我们还提供了保守的估计，这些系统的品质因数，所有原来是高于CoTiSb和CoWIn有一个最大值。
英文摘要：
Materials design based on first-principles electronic calculations has proven a fruitful strategy to identify new thermoelectric materials with a favorable figure of merit. Recent electronic structure calculations predict that in cobalt-based half-Heusler systems a power factor higher than in CoTiSb can be achieved upon p-type doping of CoVSn, CoNbSn, CoTaSn, CoMoIn, and CoWIn. Here, using a first-principles approach and semi-classical Boltzmann transport theory, we investigate the electrical and thermal transport properties of these materials. The calculated thermal conductivity at room temperature of all the systems is lower than that of CoTiSb, with CoMoIn and CoWIn having an almost 3-fold lower thermal conductivity than CoTiSb. We also provide conservative estimates of the figure of merit for these systems which all turn out to be higher than in CoTiSb and to have a maximum value for CoWIn.
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