Charge quenching at defect states in transition metal dichalcogenide-graphene van der Waals heterobilayers

Abstract

We study the dynamical properties of point-like defects, represented by monoatomic chalcogen vacancies, in WS${}_2$-graphene and MoS${}_2$-graphene heterobilayers. Employing a multidisciplinary approach based on the combination of ab initio, model Hamiltonian and density matrix techniques, we propose a minimal interacting model that allows for the calculation of electronic transition times associated to population and depopulation of the vacancy by an additional electron. We obtain the "coarse-grained" semiclassical dynamics by means of a master equation approach and discuss the potential role of virtual charge fluctuations in the internal dynamics of impurity quasi-degenerate states. The interplay between the symmetry of the lattice and the spin degree of freedom through the spin-orbit interaction and its impact on charge quenching is studied in detail.

arXiv comment17 pages + 9 figures; Supplemental Material (10 pages + 4 figures)

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Cited by in corpus (1)

• Reduced absorption due to defect-localized interlayer excitons in transition metal dichalcogenide-graphene heterostructures