Electronic Interactions in Graphene/WS₂ Assisted by the Interlayer Rotation Angle

Understanding the electronic properties modulation in graphene/tungsten disulfide (G/WS₂) at different interlayer angles is essential for promising building blocks of two-dimensional (2D) heterostructures. In this talk, we discuss results for G/WS₂ heterostructures with four different interlayer angles studied using periodic first-principles calculations and an unfolding method to decipher the supercell crowded-band structure. Electronic mini-gaps of different sizes, band splittings, and band hybridizations are identified because of the interactions between out-of-plane orbitals from both layers. These electronic changes are modulated depending on the interlayer angle, the energy window, and the space region. At the same time, replicas emerge because of the superperiodic potential associated with moiré patterns that also modify such electronic changes, inducing new electronic repulsions or avoided crossings. Therefore, mini-gaps energy values and positions are intrinsically related to the interlayer angle. Finally, it is anticipated that these results might be essential for designing the optoelectronic properties of 2D heterostructures.