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Title: Thermal conductivity of ternary III-V semiconductor alloys: The role of mass difference and long-range order

Abstract

Thermal transport in bulk ternary III-V arsenide (III-As) semiconductor alloys was investigated using equilibrium molecular dynamics with optimized Albe-Tersoff empirical interatomic potentials. Existing potentials for binary AlAs, GaAs, and InAs were optimized to match experimentally obtained acoustic-phonon dispersions and temperature-dependent thermal conductivity. Calculations of thermal transport in ternary III-Vs commonly employ the virtual-crystal approximation (VCA), where the structure is assumed to be a random alloy and all group-III atoms (cations) are treated as if they have an effective weighted-average mass. Here, we showed that it is critical to treat atomic masses explicitly and that the thermal conductivity obtained with explicit atomic masses differs considerably from the value obtained with the average VCA cation mass. The larger the difference between the cation masses, the poorer the VCA prediction for thermal conductivity. The random-alloy assumption in the VCA is also challenged because X-ray diffraction and transmission electron microscopy show order in InGaAs, InAlAs, and GaAlAs epilayers. We calculated thermal conductivity for three common types of order (CuPt-B, CuAu-I, and triple-period-A) and showed that the experimental results for In0.53Ga0.47As and In0.52Al0.48As, which are lattice matched to the InP substrate, can be reproduced in molecular dynamics simulation with 2% and 8% of random disorder,more » respectively. Based on our results, thermal transport in ternary III-As alloys appears to be governed by the competition between mass-difference scattering, which is much more pronounced than the VCA suggests, and the long-range order that these alloys support.« less

Authors:
ORCiD logo [1]; ORCiD logo [1]
  1. Department of Electrical and Computer Engineering, University of Wisconsin-Madison, Madison, Wisconsin 53706, USA
Publication Date:
Research Org.:
Univ. of Wisconsin, Madison, WI (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1540135
Alternate Identifier(s):
OSTI ID: 1429952
Grant/Contract Number:  
SC0008712
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Applied Physics
Additional Journal Information:
Journal Volume: 123; Journal Issue: 12; Journal ID: ISSN 0021-8979
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
Physics

Citation Formats

Mei, S., and Knezevic, I. Thermal conductivity of ternary III-V semiconductor alloys: The role of mass difference and long-range order. United States: N. p., 2018. Web. doi:10.1063/1.5008262.
Mei, S., & Knezevic, I. Thermal conductivity of ternary III-V semiconductor alloys: The role of mass difference and long-range order. United States. doi:10.1063/1.5008262.
Mei, S., and Knezevic, I. Wed . "Thermal conductivity of ternary III-V semiconductor alloys: The role of mass difference and long-range order". United States. doi:10.1063/1.5008262. https://www.osti.gov/servlets/purl/1540135.
@article{osti_1540135,
title = {Thermal conductivity of ternary III-V semiconductor alloys: The role of mass difference and long-range order},
author = {Mei, S. and Knezevic, I.},
abstractNote = {Thermal transport in bulk ternary III-V arsenide (III-As) semiconductor alloys was investigated using equilibrium molecular dynamics with optimized Albe-Tersoff empirical interatomic potentials. Existing potentials for binary AlAs, GaAs, and InAs were optimized to match experimentally obtained acoustic-phonon dispersions and temperature-dependent thermal conductivity. Calculations of thermal transport in ternary III-Vs commonly employ the virtual-crystal approximation (VCA), where the structure is assumed to be a random alloy and all group-III atoms (cations) are treated as if they have an effective weighted-average mass. Here, we showed that it is critical to treat atomic masses explicitly and that the thermal conductivity obtained with explicit atomic masses differs considerably from the value obtained with the average VCA cation mass. The larger the difference between the cation masses, the poorer the VCA prediction for thermal conductivity. The random-alloy assumption in the VCA is also challenged because X-ray diffraction and transmission electron microscopy show order in InGaAs, InAlAs, and GaAlAs epilayers. We calculated thermal conductivity for three common types of order (CuPt-B, CuAu-I, and triple-period-A) and showed that the experimental results for In0.53Ga0.47As and In0.52Al0.48As, which are lattice matched to the InP substrate, can be reproduced in molecular dynamics simulation with 2% and 8% of random disorder, respectively. Based on our results, thermal transport in ternary III-As alloys appears to be governed by the competition between mass-difference scattering, which is much more pronounced than the VCA suggests, and the long-range order that these alloys support.},
doi = {10.1063/1.5008262},
journal = {Journal of Applied Physics},
number = 12,
volume = 123,
place = {United States},
year = {2018},
month = {3}
}

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Works referenced in this record:

Quantum Cascade Laser
journal, April 1994


Nanoscale thermal transport
journal, January 2003

  • Cahill, David G.; Ford, Wayne K.; Goodson, Kenneth E.
  • Journal of Applied Physics, Vol. 93, Issue 2, p. 793-818
  • DOI: 10.1063/1.1524305