Title:Oral: Polarons in the thermoelectric compound SnSe

ORAL

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.

* This research is supported by the Computational Materials Sciences Program funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, under Award No. DE-SC0020129. The authors acknowledge the Texas Advanced Computing Center (TACC) at The University of Texas at Austin for providing HPC resources, including the Frontera and Lonestar6 systems. This research used resources of the National Energy Research Scientific Computing Center, a DOE Office of Science User Facility supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231.

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Presenters

  • Kaifa Luo

    University of Texas at Austin

Authors

  • Kaifa Luo

    University of Texas at Austin

  • Jon Lafuente-Bartolome

    The University of Texas at Austin

  • Viet-Anh Ha

    University of Texas at Austin

  • Feliciano Giustino

    University of Texas at Austin, University of Texas