Thermally-Enhanced Fröhlich Coupling in SnSe

Abstract

To gain insight into the peculiar temperature dependence of the thermoelectric material SnSe, we employ many-body perturbation theory and explore the influence of the electron-phonon interaction on its electronic and transport properties. We show that a lattice dynamics characterized by soft highly-polar phonons induces a large thermal enhancement of the Fröhlich interaction. We account for these phenomena in ab-initio calculations of the photoemission spectrum and electrical conductivity at finite temperature, unraveling the mechanisms behind recent experimental data. Our results reveal a complex interplay between lattice thermal expansion and Fröhlich coupling, providing a new rationale for the in-silico prediction of transport coefficients of high-performance thermoelectrics.

arXiv comment6 pages, 3 figures

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• Unified approach to polarons and phonon-induced band structure renormalization
• Direct visualization of polaron formation in the thermoelectric SnSe
• Ab initio self-consistent many-body theory of polarons at all couplings
• Photoemission Signatures of Non-Equilibrium Carrier Dynamics from First Principles
• Ultrafast Photo-induced Phase Change in SnSe
• Investigating charge carrier scattering processes in anisotropic semiconductors through first-principles calculations: The case of p-type SnSe
• Towards temperature-induced topological phase transition in SnTe: A first principles study