Doping by design: finding new n-type dopable ABX 4 Zintl phases for thermoelectrics
Doping by design: finding new n-type dopable ABX 4 Zintl phases for thermoelectrics
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通过设计掺杂：寻找用于热电的新型 n 型可掺杂 ABX 4 Zintl 相
DOI：
10.1039/d0ta08238d
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发表时间：
2020
影响因子：
11.9
通讯作者：
Gorai, Prashun
中科院分区：
文献类型：
--
作者：
Qu, Jiaxing;Stevanović, Vladan;Ertekin, Elif;Gorai, Prashun
掺杂仍然是发现用于热电（TE）和光致发光等应用的新型功能材料的瓶颈。目前材料发现的计算方法是通过预测已知材料池的功能特性来识别候选材料，并希望候选材料可以被适当掺杂。如果我们能够“设计”出具有所需功能和掺杂特性的新材料，情况会怎样？在这项工作中，我们使用一种方法，其中我们在原型结构中进行化学置换，通过设计实现掺杂。我们假设原型结构的掺杂特性和功能性能被转化为通过化学替代产生的新化合物。新的n型Zintl相的发现是TE所期望的;然而，n型Zintl相是罕见的。我们通过发现7个新的、以前未报道的ABX 4 Zintl相来展示我们的掺杂设计策略，这些相采用原型KGaSb 4结构。在新的阶段，我们计算确认，NaAlSb 4，NaGaSb 4和CsInSb 4是n型掺杂，并可能表现出高的n型TE性能，甚至超过KGaSb 4。我们的结构原型方法为发现具有设计掺杂和功能特性的新材料提供了一条有前途的途径。
Doping remains a bottleneck in discovering novel functional materials for applications such as thermoelectrics (TE) and photovoltaics. The current computational approach to materials discovery is to identify candidates by predicting the functional properties of a pool of known materials, and hope that the candidates can be appropriately doped. What if we could “design” new materials that have the desired functionalities and doping properties? In this work, we use an approach, wherein we perform chemical replacements in a prototype structure, to realize doping by design. We hypothesize that the doping characteristics and functional performance of the prototype structure are translated to the new compounds created by chemical replacements. Discovery of new n-type Zintl phases is desirable for TE; however, n-type Zintl phases are a rarity. We demonstrate our doping design strategy by discovering 7 new, previously-unreported ABX4 Zintl phases that adopt the prototypical KGaSb4 structure. Among the new phases, we computationally confirm that NaAlSb4, NaGaSb4 and CsInSb4 are n-type dopable and potentially exhibit high n-type TE performance, even exceeding that of KGaSb4. Our structure prototyping approach offers a promising route to discovering new materials with designed doping and functional properties.