Interfacial characteristics, Schottky contact, and optical performance of a graphene/Ga2SSe van der Waals heterostructure: Strain engineering and electric field tunability

Abstract

Two-dimensional graphene-based van der Waals heterostructures have received considerable interest because of their intriguing characteristics compared with the constituent single-layer two-dimensional materials. Here, we investigate the interfacial characteristics, Schottky contact, and optical performance of graphene/Ga 2 SSe van der Waals (vdW) heterostructure using first-principles calculations. The effects of stacking patterns, electric gating, and interlayer coupling on the interfacial properties of graphene/Ga 2 SSe heterostructures are also examined. Our results demonstrate that the Dirac cone of graphene is well preserved at the point in all stacking patterns due to the weak vdW interactions, which keep the heterostructures feasible such that they can be obtained in further experiments. Moreover, depending on the stacking patterns, a small band gap of about 13-17 meV opens in graphene and has a high carrier mobility, indicating that the graphene/Ga 2 SSe heterostructures are potential candidates for future high-speed nanoelectronic applications. In the ground state, the graphene/Ga 2 SSe heterostructures form an n-type Schottky contact. The transformation from an n-type to a p-type Schottky contact or to an Ohmic contact can be forced by electric gating or by varying the interlayer coupling. Our findings could provide physical guidance for designing controllable Schottky nanodevices with high electronic and optical performances.

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“…11 Along with nding alternative materials, effective ways to change the electronic structure of graphene have been found, including strain engineering 12 and the formation of graphenebased van der Waals heterostructures. [13][14][15] Particularly, chemically-induced surface functionalization is found to be one of the most powerful methods to modulate the electron states of graphene. 16,17 The formation of sp 3 bonding hybridization due to the chemical functionalization of the surface has given functionalized graphene novel physical properties that are not present in pure graphene (with sp 2 bonds).…”

Type-I band alignment of BX–ZnO (X = As, P) van der Waals heterostructures as high-efficiency water splitting photocatalysts: a first-principles study

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