Structural and Electronic Properties of Superlattice Composed of Graphene and Monolayer MoS₂

Abstract

Hybrid systems consisting of graphene and various two-dimensional materials would provide more opportunities for achieving desired electronic and optoelectronic properties. Here, we focus on a superlattice composed of graphene and monolayer MoS2. The geometric and electronic structures of the superlattice have been studied by using density functional theory. The possible stacking models, which are classified into four types, are considered. Our results revealed that all the models of graphene/MoS2 superlattices exhibit metallic electronic properties. Small band gaps are opened up at the K-point of the Brillouin zone for all the four structural models. Furthermore, a small amount of charge transfer from the graphene layer to the intermediate region of C–S layers is found. The band structure and the charge transfer together with the buckling distortion of the graphene layer in the superlattice indicate that the interaction between the stacking sheets in the superlattice is more than just the van der Waals interaction.

Moiré-related in-gap states in a twisted MoS2/graphite heterojunction

“…31 On the other hand, first-principles investigations have revealed that there may be a weak but clear charge redistribution in the space between MoS 2 and graphene. 29,30 In view of the above, we suppose that the newly found peaks are the emergent electronic states associated with the charge distribution in the interlayer space, which can be probed through tunneling channels made accessible by using the shorter tip-sample distance. However, this suggestion can still benefit from further investigation, and to the best of our knowledge, there are, as of yet, no reports focusing on the interlayer charge distribution.…”

“…This is not as expected according to first-principles calculations, which predict that the band structure varies with the rotational angle of the twisted bilayer. 29,30 We suggest that typical STM set-point parameters as used by Huang et al, such as a current feedback set-point on the order of tens of pico-Amperes and a bias setpoint far into the conduction band, chosen to reduce the influence of the tip's electric field, 23, 31 may actually render the measurement insufficiently sensitive to potential moiré related interfacial phenomena. For a further discussion of the effects of different tip-sample distance, we present a series of tunneling spectra by using different set-points in the Supplementary Information.…”

Tunable Schottky contacts in hybrid graphene–phosphorene nanocomposites

“…Interestingly, many 2D ultrathin hybrid graphenebased nanocomposites have been widely studied experimentally and theoretically, such as graphene/silicene (G/S), [19][20][21] graphene/graphitic boron nitride (G/g-BN), [22][23][24] graphene/graphitic carbon nitride (G/g-C 3 N 4 ), [25][26][27], graphene/graphitic zinc oxide (G/g-ZnO) [28][29][30] and graphene/molybdenum disulphide (G/MoS 2 ) [31][32][33] These hybrid graphene-based nanocomposites show much more new properties far beyond their simplex components. Furthermore, most of them are ideal substrates for graphene to preserve the intrinsic electronic properties of graphene and substrates.…”

First-principles study of graphene adsorbed on WS2 monolayer

“…Thus, the development of a reliable technique to create a finite gap without degrading the linear band dispersion character of graphene remains challenging. Recently, it is reported that the graphene/substrate hybrid structures [10][11][12][13][14][15][16][17][18][19] is easier to synthesize in experiments than the aforementioned functionalized approaches. Especially, if the graphene/substrate interaction is weak, many intrinsic properties of monolayer graphene can be kept.…”