First-Principles Study of the Graphene@MoSe₂ Heterobilayers

Abstract

Very recently, the graphene@MoSe2 heterobilayers [G@MS HBLs] were successfully synthesized experimentally. In this work, the adhesion and electronic properties of the G@MS HBLs have been studied by using density functional theory. It is found that the graphene is weakly bound to the MoSe2 monolayer without any site selectivity. The bands of G@MS HBLs have characteristic graphene-like features with a small band gap (2 meV) opening at K. However, the gap value is significantly lower than k B T at room temperature and can even vanish at room temperature, which suggests that the unusual electronic properties of graphene in G@MS HBLs are comparable to those in the free-standing graphene. Thus, the MoSe2 monolayer might be considered as a promising substrate for potential graphene-based devices. The physical origin of the semiconducting property is related to the inhomogeneity of the onsite energy of C atoms induced by MoSe2. Our results provide a detailed understanding of the interfacial properties of G@MS HBLs and help to predict the performance of graphene-based nanoelectronics and nanocomposites.

First-principles study of graphene adsorbed on WS2 monolayer

“…Ever if the distance reaches to 5.0 Å , it is also preserved to be 28.2 meV. Recently, Ma et al 27,28 reported that for graphene adsorbed on MoS 2 or MoSe 2 surface, the energy-gap reserves to zero if d > 4.0 Å , in consistent with the case of pristine graphene. To explain why the energy-gap is preserved in G/WS 2 hybrid system, we calculated the intrinsic energy-gap of an isolated graphene peeled from G/WS 2 , and found that it is about 28.0 meV.…”

“…27) and MoSe 2 (Ref. 28) surface while it is relatively small for both S and H stacking patterns. These demonstrate that the band gap opening of graphene is sensitive to the stacking patterns of graphene on WS 2 surface (Fig.…”

Graphene-diamond interface: Gap opening and electronic spin injection

“…These results indicate that the energetic of graphene on the diamond surface are slightly sensitive to the adsorption site. The adsorption arrangement dependency of the energetics of GDH is different from the adsorption of grphene on MoS 2 and MoSe 2 monolayers, 18,37 in which the cohesive energy is equal irrespective of the adsorption configurations. This discrepancy probably arises from the difference between the surface with and without dangling bonds.…”

Tunable bands in biased multilayer epitaxial graphene

“…Analogous to carbon nanotubes, the additional control of the electronic properties of MEG as a function of electric bias should extend the range of distinctive physical phenomena and applications of this material. We remark, before closing, that the interlayer coupling also plays an important role in a variety of graphene-based systems such as hetero-bilayers, [38][39][40] which are considered as a promising substrate for device applications. Our results reveal an interesting interlayer coupling tunable by the electric bias, and thus provide useful insight into future applications of a variety of graphenebased materials.…”