Title:Oral: Polarons in The Thermoelectric Compound SnSe

APS  ·  2024

Kaifa Luo; Jon Lafuente-Bartolome; Viet-Anh Ha; Feliciano Giustino;

HIGHLIGHT

In this work, we investigate polarons in SnSe using a first-principles approach, based on a recently-developed methodology [PRB 99, 235139 (2019)].

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ABSTRACT

A charge carrier propagating through ionic crystals induces lattice distortions via electron-phonon interaction and forms a localized quasiparticle, which is dubbed polaron. Recent ultrafast electron diffraction (UES) experiment [PNAS 119.3 (2022): e2113967119] observed both large and small polarons in the thermoelectric material SnSe, and identified the timescales for the formation of these quasiparticles. In this work, we investigate polarons in SnSe using a first-principles approach, based on a recently-developed methodology [PRB 99, 235139 (2019)]. We elucidate the driving force for the formation of polarons in this compound, and make contact with experimental data.

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