2020/08/02 by Aijun Hong, Hong, Aijun, Yuxia Tang +3
Materials Science · #2D Materials and Applications #Advanced Thermoelectric Materials and Devices #Applied Physics (physics.app-ph) #FOS: Physical sciences #Machine Learning in Materials Science
paper · pdf · doi:10.48550/arxiv.2008.00383
openalex publication_date 2020/08/02 · openalex created_date 2020/08/07 · openalex updated_date 2026/07/28
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.