First-principles modeling of GaN/MoSe$_{2}$ van der Waals heterobilayer


Abstract: We investigate structural and electronic properties of the graphene-like gallium nitride (GaN) monolayer deposited on a MoSe$_{2}$ monolayer by using density functional theory with the inclusion of the nonlocal van der Waals correction. The GaN is bound weakly to the MoSe$_{2}$ monolayer with adsorption energy of 49 meV/atom. We find that the heterobilayer is energetically favorable with the interlayer distance of 3.302 {\AA} indicating van der Waals (vdW) type interaction and the most stable stacking configuration is verified with different deposition sequences. The heterostructure of GaN/MoSe$_{2}$ is found to be indirect band gap semiconductor with gap value of 1.371 eV. Our results demonstrate the potential design of new two-dimensional nanoelectronic devices based on the vdW heterostructure.

Keywords: Heterostructure, first-principles, transition metal dichalcogenides, two-dimensional materials ,

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