First-Principles Study of the Heterostructure, ZnSb Bilayer/h-BN Monolayer for Thermoelectric Applications

Abstract

ZnSb is widely recognized as a promising thermoelectric material in its bulk form, and a ZnSb bilayer was recently synthesized from the bulk. In this study, we designed a vertical van der Waals heterostructure consisting of a ZnSb bilayer and an h-BN monolayer to investigate its electronic, elastic, transport, and thermoelectric properties. Based on density functional theory, the results show that the formation of this heterostructure significantly enhances electron mobility and reduces the bandgap compared to the ZnSb bilayer, thereby increasing its power factor. These findings highlight the potential of the h-BN monolayer-supported ZnSb bilayer heterostructure in thermoelectric applications, where maximizing energy conversion efficiency is essential.