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

Turkish Journal of Physics

CELAL YELGEL¹ 

关键词: Heterostructure;    first-principles;    two-dimensional materials;   

DOI  :  

学科分类：物理（综合）

来源: Scientific and Technical Research Council of Turkey - TUBITAK

【 摘 要 】

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 Å 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.

【 授权许可】

Unknown