Charge separation at an organic/inorganic nano-hybrid interface: atomistic simulations of a para-sexiphenyl ZnO system.

A prototypical organic/inorganic interface is considered which is formed by vertical stacking of 20 para-sexiphenyl molecules physisorbed on a ZnO nano-cluster of 3903 atoms. Charge separation kinetics at the interface are investigated for their dependence on ultrafast optical excitation. In order to analyze the spatio-temporal evolution of the Frenkel exciton in the organic part and the formation of charge separated states a first principles parameterized Hamiltonian is introduced and the related time-dependent Schroedinger equation is solved.

Atomistic Simulations of Charge Separation at a Nanohybrid Interface: Relevance of Photoinduced Initial State Preparation.

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.

Frenkel to Wannier-Mott Exciton Transition: Calculation of FRET Rates for a Tubular Dye Aggregate Coupled to a CdSe Nanocrystal.

The coupling is investigated of Frenkel-like exciton states formed in a tubular dye aggregate (TDA) to Wannier-Mott-like excitations of a semiconductor nanocrystal (NC). A double well TDA of the cyanine dye C8S3 with a length of 63.4 nm and a diameter of 14.

Distant- and Shape-Dependent Excitation Energy Transfer in Nanohybrid Systems: Computations on a Pheophorbide-α CdSe Nanocrystal Complex.

The combination of semiconductor nanocrystals (NCs) and molecules for efficient electronic excitation energy transfer is expected to be a promising ingredient of novel hybrid photovoltaic devices. Here energy transfer from a CdSe NC to the tetrapyrrole-type Pheophorbide-a molecule (Pheo) is studied theoretically. The rate expression accounts for the correct NC-Pheo transfer coupling, for the multitude of NC single exciton levels as well as their thermal distribution, and for the electron-vibrational Pheo states.