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- W2883007003 abstract "Abstract Charge separation dynamics at a hybrid organic/inorganic interface is simulated. The intensively studied para-sexiphenyl/ZnO systems was taken as an example. By extending earlier computations, the work is focused on the hole motion in a cluster of 2553 molecules placed on a flat ZnO surface. A specific case of hole dynamics is studied where the electron injected into the ZnO lattice stays immobile close to the surface. To follow hole motion on a picosecond time-scale, relaxation processes due to intramolecular vibrations are included in the framework of a stochastic Schrodinger equation approach. Respective solutions are confronted with those of an ordinary time-dependent Schrodinger equation exclusively displaying coherent transfer. In the case of excluding dissipative effects, the created hole quickly overcomes the attractive Coulomb-interaction with respect to the immobile electron. However, the hole can escape only partly from the Coulomb well, when taking additional hole relaxation into account." @default.
- W2883007003 created "2018-08-03" @default.
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- W2883007003 date "2018-11-01" @default.
- W2883007003 modified "2023-10-16" @default.
- W2883007003 title "Charge migration kinetics at a nanoscale ZnO/molecule interface structure: A stochastic Schrödinger equation approach" @default.
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- W2883007003 doi "https://doi.org/10.1016/j.chemphys.2018.07.036" @default.
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