Atomistic Simulations of Charge Separation at a Nanohybrid
Interface: Relevance of Photoinduced Initial State Preparation
Version 2 2018-01-02, 15:36
Version 1 2017-12-26, 21:44
Posted on 2018-01-02 - 15:36
Charge
separation kinetics at a nanohybrid interface are investigated
in their dependence on ultrafast optical excitation. A prototypical
organic/inorganic interface is considered. It is formed by a vertical
stacking of 20 para-sexiphenyl molecules physisorbed
on a ZnO nanocluster of 3783 atoms. A first principle parametrized
Hamiltonian is employed, and the photoinduced subpicosecond evolution
of Frenkel-excitons in the organic part is analyzed besides the formation
of charge separated states across the interface. The interface absorption
spectrum is calculated. Together, the data indicate that the charge
separation is based on the direct excitation of the charge separated
states but also on the migration of created Frenkel excitons to the
interface with subsequent decay. Further, the photoinduced interface
dynamics are compared with data resulting from direct set-ups of an
initially excited state. Mostly such set-ups lead to substantially
different charge separation processes.
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Plehn, Thomas; Ziemann, Dirk; May, Volkhard (2017). Atomistic Simulations of Charge Separation at a Nanohybrid
Interface: Relevance of Photoinduced Initial State Preparation. ACS Publications. Collection. https://doi.org/10.1021/acs.jpclett.7b02772
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AUTHORS (3)
TP
Thomas Plehn
DZ
Dirk Ziemann
VM
Volkhard May
KEYWORDS
photoinduced subpicosecond evolutionsexiphenyl molecules physisorbedNanohybrid Interfaceinterface absorption spectrumcharge separationFrenkel excitonsState Preparation Charge separation kineticsAtomistic Simulationsphotoinduced interface dynamicscharge separation processesprinciple parametrizedZnO nanoclusterCharge Separationnanohybrid interface3783 atoms20 para