Research Papers

Combined Kinetic Monte Carlo—Molecular Dynamics Approach for Modeling Phonon Transport in Quantum Dot Superlattices

[+] Author and Article Information
Neil Zuckerman

e-mail: zuckermn@alumni.upenn.edu

Jennifer R. Lukes

e-mail: jrlukes@seas.upenn.edu
Department of Mechanical Engineering
and Applied Mechanics,
University of Pennsylvania,
229 Towne Building,
220 S. 33rd Street,
Philadelphia, PA 19104

Contributed by the Heat Transfer Division of ASME for publication in the Journal of Heat Transfer. Manuscript received July 23, 2012; final manuscript received June 3, 2013; published online October 17, 2013. Assoc. Editor: Robert D. Tzou.

J. Heat Transfer 136(1), 012401 (Oct 17, 2013) (11 pages) Paper No: HT-12-1399; doi: 10.1115/1.4024909 History: Received July 23, 2012; Revised June 03, 2013

A new kinetic Monte Carlo method for modeling phonon transport in quantum dot superlattices is presented. The method uses phonon scattering phase functions and cross sections to describe collisions between phonons and quantum dots. The phase functions and cross sections are generated using molecular dynamics simulation, which is capable of including atomistic effects otherwise unavailable in Monte Carlo approaches. The method is demonstrated for a test case featuring a Si-Ge quantum dot superlattice, and the model is compared against published experiments. It is found that molecular dynamics-derived cross sections must be weighted by diffuse mismatch model-type weighting factors in order to satisfy detailed balance considerations. Additionally, it is found that thin alloy “base layer” films strongly reduce thermal conductivity in these systems and must be included in the modeling to obtain agreement with published experimental data.

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Fig. 1

Example temperature profile from converged MC model

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Fig. 2

Bose-Einstein distribution in bulk silicon at 300 K produced by kinetic Monte Carlo model

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Fig. 3

Simple schematic of MC model

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Fig. 4

Example LA mode phonon distributions in Si-Ge quantum dot superlattices at 300 K with no weighting and with DMM-type weighting

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Fig. 5

Phonon scattering phase function from MD, incoming LA mode and outgoing LA mode, ka = 3

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Fig. 6

Phonon scattering phase function cumulative probability distribution

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Fig. 7

Modeling the base layer in MD




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