Perspective of the electron–phonon interaction on the electrical transport in thermoelectric/electronic materials

Abstract

Electron–phonon interaction (EPI) is ubiquitous in condensed matter and materials physics, and nowadays, it is possible to calculate many materials properties related to the EPI from first-principles. Here, we review the EPI effect on electrical transports of thermoelectric (TE)/electronic materials from our recent works. By using the constant EPI, such as the deformation potential approximation, we carried out high-throughput electrical transport calculations in TE chalcogenides and ABX2 compounds with diamond-like structures and effectively screened some high-performance TE materials; besides, the mobility in hybrid organic–inorganic perovskite CH3NH3PbI3 was also studied, which included the effect of temperature-induced structural fluctuation. Then, the phonon scattering mechanism for the electrical transports in two-dimensional Dirac sheets and chalcogenides ZnX (X = S, Se) with a zinc blende structure was further discussed by full accurate evaluation of the EPI. It is found that the scatterings from optical phonons and inter-bands are strong and should not be neglected in contrast to the common wisdom. Finally, we perspective the EPI effect on more aspects such as the band structure and thermal transport.