Optical Properties of Graphene/MoS2 Heterostructure: First Principles Calculations

Abstract

The electronic structure and the optical properties of Graphene/MoS2 heterostructure (GM) are studied based on density functional theory. Compared with single-layer graphene, the bandgap will be opened; however, the bandgap will be reduced significantly when compared with single-layer MoS2. Redshifts of the absorption coefficient, refractive index, and the reflectance appear in the GM system; however, blueshift is found for the energy loss spectrum. Electronic structure and optical properties of single-layer graphene and MoS2 are changed after they are combined to form the heterostructure, which broadens the extensive developments of two-dimensional materials.

Two-dimensional graphene–HfS2 van der Waals heterostructure as electrode material for alkali-ion batteries

“…Within the HfS 2 layer the charge accumulation mainly occurs around the sulphur atoms, an indication that these atoms gain charges. A similar observation has been made for the Gr/MoS 2 76 and tungsten sulde (Ws 2 )/Gr, 77 heterostructures. It has also been shown that tungsten diselenide (WSe 2 ) is a weak acceptor of electrons upon contact with Gr, in a WSe 2 /Gr heterostructure.…”

Emerging 2D Materials and Their Van Der Waals Heterostructures

“…First principle calculations are applied to study the electronic and magnetic properties of Stone-Wales defected graphene [27] and the optical properties of graphene/MoS 2 heterostructures [28], while experimental work is carried out to investigate the properties of graphene/Si Schottky junctions [29] and to realize visible-light driven photoanodes for water oxidation [30].…”

“…First principle calculations are also applied by Qiu et al [28] to demonstrate that the electronic structure and the optical properties of graphene and monolayer molybdenum disulfide (MoS 2 ) are changed after they are combined in an heterostructure. MoS 2 [32,33] is the best known material of the transition metal dichalcogenide (TMD) family that will be treated next.…”

Stretchable and Broadband Cavity‐Free Lasers Based on All 2D Metamaterials

“…Intuitively, by combining the outstanding properties of graphene and 2D MoS 2 to form high‐performance devices with unprecedented properties is a natural research guideline. Indeed, the integration of MoS 2 and graphene has been successfully synthesized for wide range applications, such as solar cells, photodetectors, transistors, and biosensors . With the success of the discovery of many interesting novel devices based on vertical stacking, 2D nanocomposites have drawn increasing interests.…”

“…In the second step, the carriers can go through resonant tunneling from energy levels in graphene to the near energy levels in MoS 2 quantum dots . Note the speed of graphene intraband transition and the resonant tunneling are both much faster than the rate of recombination of carriers in MoS 2 quantum dots . Thus, in the third step, more carriers can be injected to nitrogen‐bound exciton levels or defect levels in MoS 2 quantum dots, which enables to generate population inversion and lead to the possibility of stimulated emissions.…”