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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 28: Poster III

CPP 28.13: Poster

Wednesday, March 20, 2024, 11:30–13:30, Poster C

Light-Triggered Azobenzene-Bithiophene SAM as a Fullerene Trap — Dmitry Ryndyk and •Olga Guskova — IPF Dresden, Dresden, Germany

Optimizing the efficiency of organic photovoltaic devices may involve strategically utilizing well-defined monolayers containing azobenzene-bithiophene (Azo-BT) switches as electrode modifiers or buffer layers. These monolayers span the interface between the inorganic and organic components, allowing precise control over nanoscale morphology at the electrode. As demonstrated previously [1], cis- and trans-Azo-BT switches chemisorbed on the gold (111) surface exhibit varying geometrical, electronic, and charge transport properties. In this study, we investigate cis-, trans-, and mixed Azo-BT monolayers, with a particular focus on "nanotraps" - nanometer-sized nanopores formed in the monolayers - and their potential to capture C60. Our findings reveal that the photoswitchable "closed" and "open" configurations of Azo-BT nanotraps remain stable at room temperature under experimentally relevant surface densities [2]. We calculate the energies of C60 inside the open nanotrap, demonstrating that the minimum is located inside the pore close to the surface, indicating effective C60 capture. This conclusion is further supported by the Nudged Elastic Band method and Born-Oppenheimer MD calculations. All calculations were performed using the CP2K software (cp2k.org) with the PBE functional, Goedecker-Teter-Hutter pseudopotentials, in conjunction with the DFT-D2 method. [1] Savchenko V. et al. Processes 11 (2023) 2625. [2] Viero Y. et al. J. Phys. Chem. C 119 (2015) 21173.

Keywords: chemisorbed monolayer; bithiophene; azobenzene; gold electrode; fullerene