Thermal conductivity of Si nanostructures containing defects: Methodology, isotope effects, and phonon trapping

T. M. Gibbons, By Kang, S. K. Estreicher, C. Carbogno

Research output: Contribution to journalArticlepeer-review

18 Scopus citations

Abstract

A first-principles method to calculate the thermal conductivity in nanostructures that may contain defects or impurities is described in detail. The method mimics the so-called "laser-flash" technique to measure thermal conductivities. It starts with first-principles density-functional theory and involves the preparation of various regions of a supercell at slightly different temperatures. The temperature fluctuations are minimized without using a thermostat and, after averaging over random initial conditions, temperature changes as small as 5 K can be monitored (from 120 to 125 K). The changes to the phonon density of states and the specific heat induced by several atomic percent of impurities are discussed. The thermal conductivity of Si supercells is calculated as a function of the temperature and of the impurity content. For most impurities, the drop in thermal conductivity is unremarkable. However, there exist narrow ranges of impurity parameters (mass, bond strength, etc.) for which substantial drops in the thermal conductivity are predicted. These drops are isotope dependent and appear to be related to the vibrational lifetime of specific impurity-related modes.

Original languageEnglish
Article number035317
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume84
Issue number3
DOIs
StatePublished - Jul 11 2011

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