Project B6: Theory of transfer processes and optical spectra of molecule, inorganic semiconductor metal nanoparticle hybrid systems

Concentration on larger structures where an ab initio description is not possible:

Systems with some hundreds of COMs and an ISC or MNP part of tens of thousands of atoms shall be investigated by designing parameterized models Such models offer the flexibility to choose different types of COMs, ISCs and MNPs, to describe effects of structural and energetic disorder, and to account for vibrations of the COMs and ISCs in different variants The parameterized models are based on an independent description of the COMs, the ISC, and the MNP and include the evaluation of possible hybrid states and plasmon enhancement effects by accounting, mostly in a non-perturbative way, for their mutual interaction The obtained results for excited electronic states and their coupling are introduced into different variants of the density matrix theory to describe photoinduced dynamics and to compute optical spectra

Tight-binding model of an inorganic/organic interface. Shown is the electronic potential energy landscape versus spatial coordinate z (perpendicular to the interface). The single molecules (left part) are represented by a potential well with two states and the semiconductor (right part) is formed by potential wells referring to the various atoms. Upper panel: formation of a hybrid exciton (blue sphere), lower panel: a Wannier-Mott exciton (right sphere) is transferred into a Frenkel exciton (left sphere). A possible pump-probe experiment with pump-pulse frequency and probe-pulse frequency is also indicated.