First principles Kinetic-Collective thermal conductivity of semiconductors

TL;DR

This paper introduces a first-principles Kinetic Collective Model for predicting the thermal conductivity of semiconductors, accurately matching experimental data across various materials, sizes, and temperatures without fitting parameters.

Contribution

It presents a fully predictive, parameter-free model combining kinetic and collective phonon contributions to explain heat transport in semiconductors.

Findings

Accurately predicts thermal conductivity for Si, Ge, C, and GaAs.

Matches experimental data without fitting parameters.

Provides a framework for interpreting non-Fourier heat transport experiments.

Abstract

A fully predictive Kinetic Collective Model using first principles phonon spectra and relaxation times is presented. Thermal conductivity values obtained for Si, Ge, C (diamond) and GaAs in a wide range of sizes and temperatures have good agreement with experimental data without the use of any fitting parameter. This validation of the model open the door to discuss how the precise combination of kinetic and collective contributions to heat transport could provide a useful framework to interpret recent complex experiments displaying non-Fourier behavior.