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Photon Harvesting and Emission

Molecules that can absorb or emit photons are relevant, among others, for photovoltaics devices and for display technology. In this project, we develop principles for the design of such functional UV/vis through near-Infrared (NIR) organic dye molecules of tailor-made absorption and other properties. Such antenna or emitting molecules may be composed, for example, of simple donor (D), spacer (π), and acceptor (A) building blocks in a D-π-A fashion. Alternatively, we explore possibilities to tune transition energies and oscillator strength through structural distortion in strained compounds. Quantitative Kohn-Sham molecular orbital analyses enable accurate fine-tuning of the electronic properties.

Rational Design of Near-Infrared Absorbing Organic Dyes: Controlling the HOMO–LUMO Gap using Quantitative MO Theory

A. K. Narsaria, J. Poater, C. Fonseca Guerra, A. W. Ehlers, K. Lammertsma, F. M. Bickelhaupt

J. Comput. Chem. 2018, 39, 2690-2696

Distortion-Controlled Red-Shift of Organic Dye Molecules

A. K. Narsaria, J. Poater, C. Fonseca Guerra, A. W. Ehlers, T. A. Hamlin, K. Lammertsma, F. M. Bickelhaupt

Chem. Eur. J. 2020, 26, 2080-2093

Computationally Guided Molecular Design to Minimize the LE/CT Gap in D-π-A Fluorinated Triarylboranes for Efficient TADF via D and π-Bridge Tuning

A. Narsaria, F. Rauch, J. Krebs, P. Endres, A. Friedrich, I. Krummenacher, H. Braunschweig, M. Finze, J. Nitsch, F. M. Bickelhaupt, T. B. Marde

Adv. Funct. Mater. 2020, 30, 2002064/1-15


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