Interlayer angle control of the electronic mini-gaps, band splitting, and hybridization in graphene–WS2 moiré heterostructures

Abstract

AbstractUnderstanding 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. G-WS2 heterostructures with four different interlayer angles are 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 in a given energy window and space region. At the same time, the replicas emerging because of the superperiodic potential associated with moiré patterns also modify such electronic alterations, inducing new electronic repulsions or avoided crossings. Therefore, the number of mini-gaps as well as their energy values and positions are intrinsically related to the interlayer angle. Finally, it is anticipated that these results might be essential for designing the electronic properties of 2D heterostructures.