Half-Heusler合金（HfCoSb，HfZrCoSb，HfZrNiSn）与金属Ag之间电子接触电阻的原子学研究
Atomistic Study of the Electronic Contact Resistivity Between the Half-Heusler Alloys (HfCoSb, HfZrCoSb, HfZrNiSn) and the Metal Ag
摘要：
Half-Heusler（HH）合金在中高温区具有良好的热电性能。为了利用这些材料特性用于热电应用，重要的是实现具有低接触电阻率的电接触。然而，很少有人知道这种接触的详细结构和电子特性，以及接触电阻率的预期值。在这里，我们采用原子从头计算研究的一个子类的HH合金组成的化合物HfCoSb，HfZrCoSb，和HfZrNiSn的电接触。通过使用银作为一个原型金属，我们表明，HH材料的终止决定了界面处是否存在强烈的变形。我们的研究包括与掺杂材料的接触，结果表明，p型材料通常形成欧姆接触，而n型材料有一个小的肖特基势垒。我们计算的接触电阻率的温度依赖性在低到中等温度范围内，并提供定量值，这些系统的下限。
英文摘要：
Half-Heusler(HH) alloys have shown promising thermoelectric properties in the medium and high temperature range. To harness these material properties for thermoelectric applications, it is important to realize electrical contacts with low electrical contact resistivity. However, little is known about the detailed structural and electronic properties of such contacts, and the expected values of contact resistivity. Here, we employ atomistic ab initio calculations to study electrical contacts in a subclass of HH alloys consisting of the compounds HfCoSb, HfZrCoSb, and HfZrNiSn. By using Ag as a prototypical metal, we show that the termination of the HH material critically determines the presence or absence of strong deformations at the interface. Our study includes contacts to doped materials, and the results indicate that the p-type materials generally form ohmic contacts while the n-type materials have a small Schottky barrier. We calculate the temperature dependence of the contact resistivity in the low to medium temperature range and provide quantitative values that set lower limits for these systems.
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