TY - JOUR
T1 - Charge quenching at defect states in transition metal dichalcogenide-graphene van der Waals heterobilayers
AU - Hernangómez-Pérez, Daniel
AU - Donarini, Andrea
AU - Refaely-Abramson, Sivan
N1 - Publisher Copyright: © 2023 American Physical Society.
PY - 2023/2/15
Y1 - 2023/2/15
N2 - We study the dynamical properties of pointlike defects, represented by monoatomic chalcogen vacancies, in WS2–graphene and MoS2–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 quantum master equation approach and discuss the potential role of virtual charge fluctuations in the internal dynamics of impurity quasidegenerate 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.
AB - We study the dynamical properties of pointlike defects, represented by monoatomic chalcogen vacancies, in WS2–graphene and MoS2–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 quantum master equation approach and discuss the potential role of virtual charge fluctuations in the internal dynamics of impurity quasidegenerate 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.
UR - http://www.scopus.com/inward/record.url?scp=85148325850&partnerID=8YFLogxK
U2 - https://doi.org/10.1103/PhysRevB.107.075419
DO - https://doi.org/10.1103/PhysRevB.107.075419
M3 - مقالة
SN - 2469-9950
VL - 107
JO - Physical Review B
JF - Physical Review B
IS - 7
M1 - 075419
ER -