Exploring the structural and electronic properties of heterostructures composed of gallium nitride and boron selenide monolayers

Abstract

In this work, we have examined the electronic properties and structural stability of gallium nitride/boron selenide (GaN/BSe) van der Waals heterostructures using the density functional theory calculations. Our results revealed that GaN monolayer interacts with BSe nanosheet through van der Waals (vdW) interactions. The negative binding energies indicated that all the patterned GaN/BSe heterostructures are energetically stable. The maximum (most negative) binding energy was found for the AB stacking pattern, representing the most stable binding of GaN over the BSe system. The electronic band structure calculations show an indirect band gap at the G point, suggesting the semiconducting property of the heterostructure systems. The highest energy band gap belongs to AB stacking pattern with the highest structural stability, whereas the lowest band gap belongs to pattern AD. Our results suggested that the hybrid GaN/BSe vdW heterostructure may be a favorable candidate for applications in future nanoelectronic devices. • The binding energy calculations showed that the GaN/BSe vdW heterostructures are energetically stable. • All the simulated GaN/BSe heterostructures have semiconducting behavior. • Pattern AB of GaN/BSe heterostructures shows the most negative binding energy and highest stability.