The dimer-approach to characterize opto-electronic properties of and exciton trapping and diffusion in organic semiconductor aggregates and crystals
Literature Information
Bernd Engels, Volker Engel
A fundamental understanding of photo-induced processes in opto-electronic thin film devices is a prerequisite for the rational design of improved organic semiconductor materials. Absorption and emission spectra provide important insights into the complicated electronic structure of and relaxation processes in organic semiconductor aggregates and crystals. They are of interest because they often limit the efficiencies of the devices. For an assignment of the spectra a close interplay between experiment and theory is essential because simulations are often necessary to entangle the various effects which determine the features of the spectra. In the present perspective we describe the so called dimer-approach and provide a few examples in which this approach could successfully deliver an atomistic picture of photo-induced relaxation effects in perylene-based materials and characterize their optical spectra. The model Hamiltonians of standard monomer-based approaches are also briefly discussed to reveal the differences between both methods and to shed some light on their strengths and shortcomings.
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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.




