Shedding light on moiré excitons: A first-principles perspective

Moire superlattices in van der Waals (vdW) heterostructures could trap strongly bonded and long lived interlayer excitons. Assumed to be localized, these moire excitons could form ordered quantum dot arrays, paving the way for novel optoelectronic and quantum information applications. Here we perform first principles simulations to shed light on moire excitons in twisted MoS2/WS2 heterostructures. We provide the direct evidence of localized interlayer moire excitons in vdW heterostructures. The moire potentials are mapped out based on spatial modulations of energy gaps. Nearly flat valence bands are observed in the heterostructures without magic angles. The dependence of spatial localization and binding energy of the moire excitons on the twist angle of the heterostructures is examined. We explore how electric field can be tuned to control the position, polarity, emission energy, and hybridization strength of the moire excitons. We predict that alternating electric fields could modulate the dipole moments of hybridized moire excitons and suppress their diffusion in Moire lattices.