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Title: Phonon scattering due to van der Waals forces in the lattice thermal conductivity of Bi{sub 2}Te{sub 3} thin films

In this work, we calculate the thermal conductivity of layered bismuth telluride (Bi{sub 2}Te{sub 3}) thin films by solving the Boltzmann transport equation in the relaxation-time approximation using full phonon dispersion and compare our results with recently published experimental data and molecular dynamics simulation. The group velocity of each phonon mode is readily extracted from the full phonon dispersion obtained from first-principle density-functional theory calculation and is used along with the phonon frequency to compute the various scattering terms. Our model incorporates the typical interactions impeding thermal transport (e.g., umklapp, isotope, and boundary scatterings) and introduces a new interaction capturing the reduction of phonon transmission through van der Waals interfaces of adjacent Bi{sub 2}Te{sub 3} quintuple layers forming the virtual superlattice thin film. We find that this novel approach extends the empirical Klemens-Callaway relaxation model in such anisotropic materials and recovers the experimental anisotropy while using a minimal set of parameters.
Authors:
; ;  [1] ;  [2]
  1. Electrical and Computer Engineering, University of Illinois, Urbana, Illinois 61801 (United States)
  2. Electrical and Computer Engineering, University of Massachusetts, Amherst, Massachusetts 01003 (United States)
Publication Date:
OSTI Identifier:
22399229
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 117; Journal Issue: 1; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; ANISOTROPY; APPROXIMATIONS; BISMUTH; BISMUTH TELLURIDES; BOLTZMANN EQUATION; COMPARATIVE EVALUATIONS; COMPUTERIZED SIMULATION; DENSITY FUNCTIONAL METHOD; INTERFACES; MOLECULAR DYNAMICS METHOD; PHONONS; RELAXATION TIME; SCATTERING; SUPERLATTICES; THERMAL CONDUCTIVITY; THIN FILMS; VAN DER WAALS FORCES