Phonon Transport in Defect-Laden Bilayer Janus PtSTe Studied Using Neural-Network Force Fields

Abstract

We explore the phonon transport properties of defect-laden bilayer PtSTe using equilibrium molecular dynamics simulations based on a neural-network force field. Defects prove very efficient at depressing the thermal conductivity of the structure, and flower defects have a particularly powerful effect, comparable to that of double vacancies. Furthermore, the conductivity of the structure with flower defects exhibits an unusual temperature dependence due to structural instability at high temperatures. We look into the distortion to normal modes around the defect by means of the projected phonon density of states and find diverse phenomena including localized modes and blue shifts.