First-principles modeling of GaN/MoSe2van der Waals heterobilayer

Özet

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.