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

Two-dimensional (2D) material heterostructures offer unique opportunities for engineering electronic properties at the atomic scale. In this study, density functional theory (DFT) was employed to investigate the interfacial electronic properties of a graphene–MoTe₂ heterostructure. The results show that the intrinsic characteristics of the constituent monolayers are largely preserved, with van der Waals interactions dominating the interlayer bonding. Interfacial properties were found to be sensitive to structural parameters such as interlayer distance and the crystal phase of MoTe₂. While weak external electric fields produce negligible changes, stronger fields enhance interlayer coupling and increase conductivity. These findings provide insights into the tunability of graphene-MoTe₂ systems and contribute to the design of functional 2D heterostructures.