Inverse molecular design from first principles: tailoring organic chromophore spectra for optoelectronic applications
James Green 1 , Eric G. Fuemmeler 2 , Timothy J. H. Hele 1 1 Department of Chemistry, University College London UK, 2 Baker Laboratory, Cornell University, USA
Predicting new molecules with desirable properties for applications in organic solar cells and LEDs is a major challenge due to the size of chemical space and the cost of electronic structure calculations. We address this challenge by applying perturbation theory, intensity borrowing theory and electronic structure theory to the visible absorption of molecular chromophores, and from this algebra we derive a set of design rules for tailoring their spectra for optoelectronic applications. We go on to provide proof-of-concept illustrations of this approach to optimizing the visible absorption of acenes. We also suggest how this approach may be integrated into a genetic algorithm search method for the rapid discovery of molecular chromophores. 1 References 1. J D Green, E G Fuemmeler and T J H Hele, Chem. Phys. 156, 180901 (2022).
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© The Author(s), 2023
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