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

Zakariae Darhi; Larbi El Farh; Ravindra Pandey

doi:10.3390/ma18020294

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

Materials (Basel). 2025 Jan 10;18(2):294. doi: 10.3390/ma18020294.

Authors

Zakariae Darhi¹, Larbi El Farh¹, Ravindra Pandey²

Affiliations

¹ Department of Physics, Mohamed 1st University, Oujda 60000, Morocco.
² Department of Physics, Michigan Technological University, Houghton, MI 49931, USA.

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.

Keywords: DFT; ZnSb bilayer; h-BN monolayer; thermoelectric; vdW heterostructure.

Grants and funding

This work was supported by the Fulbright Foreign Student Program AMIDEAST and the Moroccan American Commission for Educational and Cultural Exchange (MACECE).