High-throughput screening of quaternary compounds and new insight for excellent thermoelectric performance

Abstract

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.