Computational prediction of good thermoelectric (TE) performance in several n-type doped Zintl phases, combined with successful experimental realization, has sparked interest in discovering new n-type dopable members of this family of materials. However, most known Zintls are typically only p-type dopable; prior successes in finding n-type Zintl phases have been largely serendipitous. Here, we go beyond previously synthesized Zintl phases and perform chemical substitutions in known n-type dopable ABX Zintl phases to discover new ones. We use first-principles calculations to predict their stability, potential for TE performance as well as their n-type dopability. Using this approach, we find 17 new ABX Zintl phases in the KSnSb structure type that are predicted to be stable. Several of these newly predicted phases (KSnBi, RbSnBi, NaGeP) are found to exhibit promising n-type TE performance and are n-type dopable. We propose these compounds for further experimental studies, especially KSnBi and RbSnBi, which are both predicted to be good TE materials with high electron concentrations due to self-doping by native defects, when grown under alkali-rich conditions.

中文翻译：

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新型n型可掺杂ABX Zintl热电材料的计算发现

在几个n型掺杂的Zintl相中对良好热电（TE）性能的计算预测，与成功的实验实现相结合，激发了人们对发现该材料家族中新的n型可掺杂成员的兴趣。但是，大多数已知的Zintls通常仅可进行p型掺杂。以前发现n型Zintl相的成功在很大程度上是偶然的。在这里，我们超越了先前合成的Zintl相，并在已知的n型可掺杂ABX Zintl相中进行了化学取代，以发现新的相。我们使用第一性原理计算来预测其稳定性，TE性能的潜力以及其n型掺杂性。使用这种方法，我们发现KSnSb结构类型的17个新ABX Zintl相预计是稳定的。这些新近预测的阶段中的几个阶段（KSnBi，RbSnBi，发现NaGeP）显示出有希望的n型TE性能并且是n型可掺杂的。我们建议将这些化合物用于进一步的实验研究，尤其是KSnBi和RbSnBi，它们在富含碱的条件下生长时，由于天然缺陷的自掺杂而被预测为具有高电子浓度的良好TE材料。