Competition of Moiré Network Sites to Form Electronic Quantum Dots in Reconstructed MoX₂/WX₂ Heterostructures

Abstract

Twisted bilayers of two-dimensional semiconductors offer a versatile platform for engineering quantum states for charge carriers using moirésuperlattice effects. Among the systems of recent interest are twistronic MoX 2 /WX 2 heterostructures (X = Se or S), which undergo reconstruction into preferential stacking domains and highly strained domain wall networks, determining the electron/hole localization across moirésuperlattices. Here, we present a catalogue of options for the formation of selforganized quantum dots and wires in lattice-reconstructed marginally twisted MoX 2 / WX 2 bilayers with a relative lattice mismatch δ ≪ 1 for twist angles ranging from perfect alignment to θ ∼ 1°. On the basis of multiscale modeling taking into account twirling of domain wall networks, we analyze bilayers with both parallel and antiparallel orientations of their unit cells and describe crossovers between different positioning of band edges for electrons and holes across moirésuperlattices when θ < δ and θ > δ.