Regensburg 2025 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 36: Organic Electronics and Photovoltaics IV

CPP 36.1: Vortrag

Donnerstag, 20. März 2025, 15:00–15:15, H38

How to Capture and Release Fullerene from an Azobenzene-Bithiophene Nanolayer? — Dmitry A. Ryndyk and •Olga Guskova — IPF Dresden, Hohe Str. 6 01069 Dresden

Optimizing organic photovoltaic devices involves the strategic use of well-defined monolayers of azobenzene-bithiophene (Azo-BT) switches. These monolayers serve as a bridge between inorganic and organic components, allowing precise nanoscale control over electrode morphology [1]. Previous studies have demonstrated that cis- and trans-Azo-BT switches chemisorbed on a gold surface exhibit distinct geometrical, electronic, and charge transport properties. We further investigate the behavior of cis- and trans-Azo-BT monolayers, with a particular focus on "nanotraps" nanometer-sized nanopores formed within the monolayers and their ability to capture&release fullerene. Our findings confirm that the photoswitchable "closed" and "open" configurations of Azo-BT nanotraps remain stable at room temperature under experimentally relevant surface densities. Energy calculations reveal that C60 molecules preferentially stabilize inside the open nanotrap near the pore surface, effectively capturing the fullerene. Additionally, a local energy minimum for C60 near the electron-donating BT block suggests charge transfer from the BT fragment to the fullerene, enhancing the interaction between the trap and the captured molecule. To expel the fullerene from the monolayer, we applied an alternating voltage electric field and determined the optimal parameters required to displace the nanoparticle, demonstrating the feasibility of controlled capture and release. [1] Savchenko, V. et al., Processes, 11 (2023) 2625.

Keywords: azobenzene; monolayer; fullerene; simulation; DFT