Angle-dependence of interlayer coupling in twisted transition metal dichalcogenide heterobilayers

Abstract

We reveal by first-principles calculations that the interlayer binding in a twisted MoS2/MoTe2 heterobilayer decreases with increasing twist angle, due to the increase of the interlayer overlapping degree, a geometric quantity describing well the interlayer steric effect. The binding energy is found to be a Gaussian-like function of twist angle. The resistance to rotation, an analogue to the interlayer sliding barrier, can also be defined accordingly. In sharp contrast to the case of MoS2 homobilayer, here the energy band gap reduces with increasing twist angle. We find a remarkable interlayer charge transfer from MoTe2 to MoS2 which enlarges the band gap, but this charge transfer weakens with greater twisting and interlayer overlapping degree. Our discovery provides a solid basis in twistronics and practical instruction in band structure engineering of van der Waals heterostructures.

14 pages, 4 figures

References in corpus (5)

• Observation of Moiré Excitons in WSe2/WS2 Heterostructure Superlattices
• Resonantly hybridised excitons in moiré superlattices in van der Waals heterostructures
• Evolution of Interlayer Coupling in Twisted MoS2 Bilayers
• Moiré excitons: from programmable quantum emitter arrays to spin-orbit coupled artificial lattices
• Twistronics: Manipulating the Electronic Properties of Two-dimensional Layered Structures through their Twist Angle