Towards Simulated Absorbtion Spectra and Energy Transfer in Molecule-Inorganic Systems

The combination of molecules and inorganic materials at the nanoscale offers a multitude of design opportunities for new, photovoltaic or light-emitting materials and chemically relevant, catalyzed reactions with improved energy efficiencies. Of key interest is the transfer of energy between molecules and inorganic material and the interaction of electronic excitation with atomic motion.  

In two-dimensional hybrid organic-inorganic perovskites (2D HOIPs), both organic and inorganic components can contribute to electronic properties at the electronic frontier levels. The position of the carrier levels and their alignment determine if and what kind of energy transfer could take place, while polaronic coupling influences the photophysical signature. Here, I illustrate at the example of oligothiophene-based 2D HOIPs that the organic contribution to 2D HOIP absorption spectra can be theoretically investigated employing a Frenkel-Holstein Hamiltonian and related to structural changes in the organic layer caused in turn by variation of the inorganic component. 

Concurrently, in chemical catalytic processes at metal surfaces, energy transfer in particle (e.g. CO) collision with metal surfaces where electronic and nuclear motion can couple (nonadiabatic effects) is not well understood. I will give a brief outlook on the research I plan to perform at University of Warwick, which will focus on investigating the performance and limitations of nonadiabatic model representations at the example of CO on Au.