Tuning Optical Properties of Dibenzochrysenes by Functionalization: A Many-Body Perturbation Theory Study

Dardenne, Nicolas [UCL] Cardia, Roberto [Università degli Studi di Cagliari, Dipartimento di Fisica, Cittadella Universitaria, Monserrato, Cagliari, Italy] Li, Jing [CNRS and Grenoble-Alpes University, Institut Néel, Grenoble, France] Malloci, Giuliano [Università degli Studi di Cagliari, Dipartimento di Fisica, Cittadella Universitaria, Monserrato, Cagliari, Italy] Cappellini, Giancarlo [Università degli Studi di Cagliari, Dipartimento di Fisica, Cittadella Universitaria, Monserrato, Cagliari, Italy] Blase, Xavier [CNRS and Grenoble-Alpes University, Institut Néel, Grenoble, France] Charlier, Jean-Christophe [UCL] Rignanese, Gian-Marco [UCL] et al.[show all]

Using many-body perturbation theory, the optical properties of modified compact and angular dibenzochrysenes are investigated. First, for a series of already existing molecules in that family, the computed absorption spectra are benchmarked against experimental data in order to evaluate the strengths and the limitations of the method. Then, the computed absorption spectra are presented for newly designed dibenzochrysenes. One of the main results is that the addition of thiophenyl groups at specific positions produces an enhancement of the absorption in the visible region. The information provided in this study can be used as a guide to synthesize optimized materials for solar cells.