Ab-Initio Investigation of the Interfacial Electronic Properties of a 2D Graphene-MoTe₂ Heterostructure

Transition metal dichalcogenides (TMDs) and other two-dimensional (2D) crystals have become increasingly popular as building blocks for heterostructure material systems. In this study, first-principles calculations based on density functional theory were employed to investigate the electronic properties of a graphene–MoTe₂ layered system. The interfacial properties of the heterostructure were found to be highly sensitive to structural parameters, such as the interlayer distance and crystal phase of the TMD component. The electronic structure calculations confirm that the intrinsic properties of the individual graphene and MoTe₂ monolayers are largely preserved within the heterostructure. Furthermore, the results indicate that van der Waals (vdW) interactions dominate the bonding between the layers. While weak external electric fields do not significantly perturb the electronic structure, stronger fields enhance interlayer coupling and increase the conductivity of the system. Overall, this study provides new insights into the tunability of graphene–MoTe₂ heterostructures and contributes to the growing body of knowledge on the design and optimization of 2D material systems.