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

Twisted bilayers of two-dimensional semiconductors offer a versatile platform for engineering quantum states for charge carriers using moiré superlattice effects. Among the systems of recent interest are twistronic MoX2/WX2 heterostructures (X = Se or S), which undergo reconstruction into preferential stacking domains and highly strained domain wall networks, determining the electron/hole localization across moiré superlattices. Here, we present a catalogue of options for the formation of self-organized quantum dots and wires in lattice-reconstructed marginally twisted MoX2/WX2 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 moiré superlattices when θ < δ and θ > δ.