Phonon hydrodynamics in crystalline GeTe at low temperature

TL;DR

This study employs first-principles calculations and Boltzmann transport equations to reveal phonon hydrodynamics in crystalline GeTe at low temperatures, highlighting the roles of scattering processes, grain boundaries, and vacancies in thermal transport.

Contribution

It provides a comprehensive analysis of low-temperature phonon hydrodynamics in GeTe, including the effects of vacancies and detailed scattering mechanisms, which is novel in this context.

Findings

Identification of phonon hydrodynamic regime at low temperatures.

Grain boundary reduction and scattering divergence facilitate hydrodynamics.

Vacancies significantly influence the hydrodynamic window.

Abstract

A first-principles density functional method along with the direct solution of linearized Boltzmann transport equations are employed to systematically analyze the low-temperature thermal transport in crystalline GeTe. The extensive thermal transport simulations, ranging from room temperature to cryogenic temperatures, reveal the emergence of a phonon hydrodynamic regime in GeTe at low temperature. The reduction of grain boundary scattering is found to play a crucial role along with the divergent trend of umklapp and normal scattering at low temperatures in accommodating the hydrodynamic regime. Average scattering rates for normal, umklapp, and other resistive processes are distinguished for a wide range (4-300 K) of temperatures and used for identifying various phonon transport regimes. Therefore, the variations of lattice thermal conductivity, phonon propagation length, and thermal diffusivity with temperature, related to these transport regimes (ballistic, hydrodynamic, and kinetic), have been thoroughly investigated. The modewise decomposition of lattice thermal conductivity and the distinction of thermal diffusivity according to different scattering processes reveal rich information on the dominant phonon modes and phonon scattering processes in GeTe at low temperature. Further, the kinetic-collective model is used to elucidate the hydrodynamic behavior of phonon scattering through the relative study of collective and kinetic contributions to the thermal transport properties. In this context, the Knudsen number is estimated through the characteristic nonlocal length and the grain size, which further quantifies the consistent hydrodynamic behavior of phonon thermal transport for GeTe. Finally, phonon-vacancy scattering for GeTe is realized, and vacancies are found strongly to influence the hydrodynamic window while incorporating the other resistive scattering mechanisms.