Lattice thermal conductivity of Bi2Te3 and SnSe using Debye-Callaway and Monte Carlo phonon transport modeling: Application to nanofilms and nanowires

Patricia Al-Alam, Gilles Pernot, Mykola Isaiev, David Lacroix, Melanie De Vos, Nicolas Stein, David Osenberg, and Laetitia Philippe
Phys. Rev. B 100, 115304 – Published 3 September 2019

Abstract

The present work addresses the problem of thermal conductivity simulation in Bi2Te3 and SnSe thermoelectric nanostructures. It first details phonon lifetime calculation in both thermoelectric compounds assuming polynomial dispersion properties and the Debye-Callaway model for the relaxation-time approximation. For both materials, distinct crystallographic directions are considered, i.e., ΓZ (trigonal axis) and ΓX (basal plane) for Bi2Te3 and ΓX (a axis), ΓY (b axis), and ΓZ (c axis) for SnSe. On this basis, the lifetime model is parametrized and bulk thermal conductivity is computed through the resolution of the phonon Boltzmann transport equation with a Monte Carlo method. Grüneisen parameter and mass-disorder lifetime are adjusted to fit experimental temperature dependence. The second part of the study addresses the calculation of thermal conductivity for these two thermoelectric materials in the case of thin films (cross-plane case) and nanowires. The main goals of this work are to provide a fully parametric description of heat transport in Bi2Te3 and SnSe nanofilms and nanowires showing reliable behavior on an extended size range, from 20 nm to 2μm, and large temperature range (100–500 K for Bi2Te3; 200–800 K for SnSe). Comparisons to bulk thermal conductivity calculations and measurements as well as to recent investigations on nanowires, demonstrate the effectiveness of the proposed methodology to deal with nanostructured Bi2Te3 and SnSe.

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  • Received 5 June 2019

DOI:https://doi.org/10.1103/PhysRevB.100.115304

©2019 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

Patricia Al-Alam, Gilles Pernot, Mykola Isaiev, and David Lacroix*

  • Université de Lorraine, CNRS, LEMTA, Nancy F-54500, France

Melanie De Vos and Nicolas Stein

  • Université de Lorraine, CNRS, IJL, Nancy F-54500, France

David Osenberg and Laetitia Philippe

  • Empa - Swiss Federal Laboratories for Materials Science and Technology, Laboratory for Mechanics of Materials and Nanostructures, CH-3602 Thun, Switzerland

  • *david.lacroix@univ-lorraine.fr
  • nicolas.stein@univ-lorraine.fr
  • Laetitia.Philippe@empa.ch

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Issue

Vol. 100, Iss. 11 — 15 September 2019

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