Jump to main content
Jump to site search

Issue 47, 2012
Previous Article Next Article

Lattice thermal conductivity of semiconducting bulk materials: atomistic simulations

Author affiliations

Abstract

This paper presents a theoretical investigation of the microscopic mechanisms responsible for heat transport in bulk Si, Ge and SiGe alloys, with the goal of providing insight into design rules for efficient Si-based nanostructured thermoelectric semiconductors. We carried out a detailed atomistic study of the thermal conductivity, using molecular dynamics and the Boltzmann transport equation. We investigated in detail the effects of the physical approximations underlying each approach, as well as the effect of the numerical approximations involved in the implementation of the two different methods. Our findings permitted us to understand and reconcile apparently conflicting results reported in the literature.

Graphical abstract: Lattice thermal conductivity of semiconducting bulk materials: atomistic simulations

Back to tab navigation

Article information


Submitted
14 Jul 2012
Accepted
17 Sep 2012
First published
18 Sep 2012

Phys. Chem. Chem. Phys., 2012,14, 16209-16222
Article type
Paper

Lattice thermal conductivity of semiconducting bulk materials: atomistic simulations

Y. He, I. Savić, D. Donadio and G. Galli, Phys. Chem. Chem. Phys., 2012, 14, 16209
DOI: 10.1039/C2CP42394D

Social activity

Search articles by author

Spotlight

Advertisements