Abstract The paper investigates the modulation of interface contact and electronic properties by external vertical strains and electric fields in graphene/WS 2 van der Waals heterostructure (vdWH) using first-principles calculations. The results reveal that the graphene/WS₂ vdWH exhibits an equilibrium interlayer spacing of 3.40 Å. Both interlayer spacing adjustments and external electric fields can effectively induce charge transfer between graphene and WS₂ monolayer, enabling tunability of the Schottky barrier height (SBH). Specifically, a positive electric field facilitates charge transfer from graphene to WS₂, whereas a negative field drives charge transfer in the opposite direction, from WS₂ to graphene. Notably, strain significantly influences the system's 2 electrical transport properties, with optimal performance achieved at the equilibrium interlayer spacing of 3.40 Å. These findings provide valuable insights for advancing graphene/WS₂ vdWH-based electronic devices.
Chen et al. (Mon,) studied this question.
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