Theoretical design rules for tailoring organic chromophore spectra for optoelectronic applications
James Green 1 , Eric G. Fuemmeler 2 , Timothy J. H. Hele 1 1 University College London, UK, 2 Cornell University, USA
Predicting new molecules with desirable properties for applications in organic solar cells and OLEDs is a major challenge due to the size of chemical space and the cost of electronic structure calculations. We address this by applying perturbation theory, intensity borrowing theory and electronic structure theory to the visible absorption of molecular chromophores resulting in a set of design rules for tailoring their spectra for optoelectronic applications. We then illustrate the effectiveness of this predictive tool for the case of increasing the visible absorption of acenes. We also suggest how this approach may be integrated into large-scale search methods such as high- throughput virtual screening and genetic algorithms for the rapid discovery of molecular chromophores. 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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