High-Throughput Screening of Quaternary Compounds and New Insights for Excellent Thermoelectric Performance
High-Throughput Screening of Quaternary Compounds and New Insights for Excellent Thermoelectric Performance
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四元化合物的高通量筛选和优异热电性能的新见解
DOI：
10.1021/acs.jpcc.1c06843
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发表时间：
2021-11-08
影响因子：
3.7
通讯作者：
Liu, Junming
中科院分区：
文献类型：
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作者：
Hong, Aijun;Tang, Yuxia;Liu, Junming
众所周知，高电导率、大塞贝克系数和低热导率是增强热电性能的首选，但不幸的是，这些特性之间存在很强的相互关联性，而没有合理的方案来实现它们的有效解耦。热电研究的这一巨大困境需要替代的战略解决方案，而高通量筛选就是其中之一。在这项工作中，我们从庞大的X2YZM4四元化合物家族的总共3136个真实电子结构开始，在增强热电性能方面进行高通量搜索。全面的数据挖掘可以评估那些有前途的热电材料的电子和声子特性。更重要的是，提出了一种新的见解，即增强的热电性能很大程度上受益于共存的准狄拉克和重费米子以及强光声声子杂化。这项工作为理论筛选和实验实现提供了明确的指导，从而为开发具有优异性能的热电材料提供了明确的指导。
It is well known that a high electrical conductivity, large Seebeck coefficient, and low thermal conductivity are preferred for enhancing thermoelectric performance, but unfortunately, these properties are strongly intercorrelated with no rational scenario for their efficient decoupling. This big dilemma for thermoelectric research appeals for alternative strategic solutions, while a high-throughput screening is one of them. In this work, we start from a total of 3136 real electronic structures of the huge X2YZM4 quaternary compound family and perform the high-throughput searching in terms of enhanced thermoelectric properties. The comprehensive data mining allows an evaluation of the electronic and phonon characteristics of those promising thermoelectric materials. More importantly, a new insight that the enhanced thermoelectric performance benefits substantially from the coexisting quasi-Dirac and heavy fermions plus strong optical-acoustic phonon hybridization is proposed. This work provides a clear guidance to theoretical screening and experimental realization and thus toward the development of thermoelectric materials with excellent performance.