Thermoelectric properties variation in antimony telluride nanofilm using molecular dynamics

Abstract

Abstract In recent years, thermoelectric materials that have the advantage of directly converting heat into electricity, have become a hot research topic. In this study, we designed a series of Sb2Te3 nanofilms using molecular dynamics simulation to explore the effects of structural defects on the phonon transport properties of thermoelectric materials. We predicted that temperature variations and structural defects can greatly increase the transfer of energy invalid and decrease thermal conductivity. Designing thermoelectric materials as composite interfaces, multilayer films, and defect structures is an effective way to achieve this goal.