Thermal transport in semiconductors studied by Monte Carlo simulations combined with the Green-Kubo formalism - Archive ouverte HAL Access content directly
Journal Articles Physical Review B Year : 2021

Thermal transport in semiconductors studied by Monte Carlo simulations combined with the Green-Kubo formalism

(1) , (1) , (1)
1

Abstract

In this paper, we demonstrate that it is possible to combine two computational approaches, usually used in very different contexts, namely, the Green-Kubo formalism and statistical approaches, to solve the Boltzmann transport equation to calculate the thermal conductivity of semiconductors. In this framework, first the phonon transport is solved by the Monte Carlo method according to the Debye-Callaway or Holland formalisms, then the flux autocorrelation is calculated. This new approach has been implemented to calculate the properties of Si, Ge, GaN, and C (diamond) in an extended temperature range, from 50 to 600 K. The simulation results are compared with those given by experimentation, with very good agreement.
Fichier principal
Vignette du fichier
PhysRevB.104.165202.pdf (1.59 Mo) Télécharger le fichier
Origin : Publisher files allowed on an open archive

Dates and versions

hal-03516582 , version 1 (07-01-2022)

Identifiers

Cite

David Lacroix, Mykola Isaiev, Gilles Pernot. Thermal transport in semiconductors studied by Monte Carlo simulations combined with the Green-Kubo formalism. Physical Review B, 2021, 104 (16), pp.165202. ⟨10.1103/physrevb.104.165202⟩. ⟨hal-03516582⟩
13 View
62 Download

Altmetric

Share

Gmail Facebook Twitter LinkedIn More