Effects of vacancy defects on thermal conductivity in crystalline silicon: A nonequilibrium molecular dynamics study

Yongjin Lee, Sangheon Lee, Gyeong Soon Hwang

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72 Scopus citations

Abstract

We examine the effects of vacancy defects on thermal conductivity in bulk crystalline silicon (c-Si) using nonequilibrium molecular dynamics simulations. While most vacancies are thought to remain in the form of clusters in bulk c-Si, recent theoretical studies have predicted that small vacancy clusters energetically prefer to be fourfold coordinated by nullifying dangling bonds. Hence, in this work, we consider three different-sized fourfold vacancy clusters, tetra- (V4), hexa- (V6), and dodeca-vacancy (V12), with particular interest in studying how phonon transport is affected by vacancy concentration and cluster size in association with fourfold coordination-induced lattice distortions. Our simulations show that thermal conductivity (κ) rapidly drops with vacancy concentration (nv) with an inverse power-law relation (κα, with α0.7-1.1 depending on cluster size); the presence of 1.5% vacancies leads to a 95% reduction in κ as compared to the defect free c-Si. When nv is low (<1%), the reduction of κ with nv appears to be a function of cluster size, and the size effect becomes unimportant as n v increases above 1%. We discuss the correlation between phone scattering and cluster size, based on the relative rates of phonon-vacancy scattering associated with defect-induced strain fields. We also estimate the dependence of phonon mean free path on vacancy concentration and cluster size.

Original languageEnglish
Article number125202
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume83
Issue number12
DOIs
StatePublished - 14 Mar 2011

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