论文标题
高通量筛选第四纪化合物和新的见解，以获得出色的热电性能
High-throughput screening of quaternary compounds and new insight for excellent thermoelectric performance
论文作者
论文摘要
众所周知，高电导率，较大的Seebeck系数和低导热率是增强热电性能的优选，但不幸的是，这些特性与其有效脱钩没有合理的情况密切相关。热电研究的这一巨大困境吸引了替代战略解决方案，而高通量筛查是其中之一。在这项工作中，我们从巨大的X2YZM4四季度复合家族的总计3136个真实电子结构开始，并根据增强的热电特性进行高通量搜索。全面的数据挖掘允许评估那些有希望的热电材料的电子和声子特征。更重要的是，提出了一种新的见解，即从共存的准迪拉克和重型费米子和强大的光学声音声子杂交中获得了增强的热电性能优势。这项工作为理论筛选和实验实现提供了明确的指导，从而为性能 - 热电材料的发展提供了指导。
It is well known that the high electric conductivity, large Seebeck coefficient, and low thermal conductivity are preferred for enhancing thermoelectric performance, but unfortunately, these properties are strongly inter-correlated with no rational scenario for their efficient decoupling. This big dilemma for thermoelectric research appeals for alternative strategic solutions, while the high-throughput screening is one of them. In this work, we start from total 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 towards development of performance-excellent thermoelectric materials.
