First-principles modeling of GaN/MoSe2van der Waals heterobilayer

Abstract

We investigate structural and electronic properties of the graphene-like gallium nitride (GaN) monolayerdeposited on a MoSe2monolayer by using density functional theory with the inclusion of the nonlocal van der Waalscorrection. The GaN is bound weakly to the MoSe2monolayer with adsorption energy of 49 meV/atom. We nd thatthe heterobilayer is energetically favorable with the interlayer distance of 3.302?A indicating van der Waals (vdW) typeinteraction and the most stable stacking con guration is veri ed with different deposition sequences. The heterostructureof GaN/MoSe2is found to be indirect band gap semiconductor with gap value of 1.371 eV. Our results demonstrate thepotential design of new two-dimensional nanoelectronic devices based on the vdW heterostructure.