Theoretical Analysis of Charge Transfer and Work Function Modulation at MoS₂/Graphene Heterointerface

Two-dimensional (2D) heterostructures composed of transition metal dichalcogenides (TMDs) and graphene have attracted significant attention due to their unique charge transport and interfacial properties. In this work, a theoretical analysis of charge transfer and work function modulation at the MoS₂/Graphene heterointerface is presented. The study is based on band alignment and electrostatic dipole formation models, providing analytical expressions for the interface-induced potential difference and work function variation. Results show that charge redistribution across the van der Waals interface leads to Fermi level alignment and modification of the local electronic structure. The work function shift (ΔΦ) is found to depend on the charge transfer density, dielectric constant, and interlayer separation. These findings highlight the fundamental role of interfacial electrostatics in tuning the electronic properties of MoS₂/Graphene systems, which is essential for the design of high-performance nanoelectronic and optoelectronic devices.