Excitonic response in TMD heterostructures from first-principles: impact of stacking, twisting, and interlayer distance
arxiv(2024)
摘要
Van der Waals heterostructures of two-dimensional transition metal
dichalcogenides provide a unique platform to engineer optoelectronic devices
tuning their optical properties via stacking, twisting, or straining. Using ab
initio Many-Body Perturbation Theory, we predict the electronic and optical
(absorption and photoluminescence spectra) properties of MoS_2/WS_2 and
MoSe_2/WSe_2 hetero-bilayers with different stacking and twisting. We
analyse the valley splitting and optical transitions, and explain the
enhancement or quenching of the inter- and intra-layer exciton states. Contrary
to established models, that focus on transitions near the high-symmetry point
K, our results include all possible transitions across the Brillouin Zone. This
result, for a twisted Se-based heterostructures, in an interlayer exciton with
significant electron density in both layers and a mixed intralayer exciton
distributed over both MoSe_2 and WSe_2. We propose that it should be
possible to produce an inverted order of the excitonic states in some
MoSe_2/WSe_2 heterostructures, where the energy of the intralayer WSe_2
exciton is lower than that in MoSe_2. We predict the variability of the
exciton peak positions (∼100 meV) and the exciton radiative lifetimes,
from pico- to nano-seconds, and even micro-seconds in twisted bilayers. The
control of exciton energies and lifetimes paves the way towards applications in
quantum information technologies and optical sensing.
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