Moiré excitons in defective van der Waals heterostructures

Excitons can be trapped by moiré potentials in van der Waals (vdW) heterostructures, forming ordered arrays of quantum dots. Excitons can also be trapped by defect potentials as single photon emitters. While the moiré and defect potentials in vdW heterostructures have been studied separately, their interplay remains largely unexplored. Here, we perform first-principles calculations to elucidate the interplay of the two potentials in determining the optoelectronic properties of twisted MoS₂/WS₂ heterobilayers. The binding energy, charge density, localization, and hybridization of the moiré excitons can be modulated by the competition and cooperation of the two potentials. Their interplay can also be tuned by vertical electric fields, which can either de-trap the excitons or strongly localize them. One can further tailor the interplay of the two potentials via defect engineering to create one-dimensional exciton lattices with tunable orientations. Our work establishes defect engineering as a promising strategy to realize on-demand optoelectronic responses.