Regensburg 2022 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 40: Organic Molecules at Surfaces 4: Chemistry on Surfaces
O 40.2: Vortrag
Mittwoch, 7. September 2022, 10:45–11:00, S051
Electronic Properties of N-Heterotriangulene based Charge Transfer Complexes — •Mohsen Ajdari1, Ronja Pappenberger1, Ina Michalsky2, Leonie Pap1, Christian Huck1, Marvin Hoffmann3, Friedrich Maass1, Milan Kivala2, Andreas Dreuw3, and Petra Tegeder1 — 1Physikalisch-Chemisches Institut, Universität Heidelberg — 2Organisch-Chemisches Institut, Centre for Advanced Materials, Universität Heidelberg — 3Interdisziplinäres Zentrum für Wissenschaftliches Rechnen, Universität Heidelberg
N-heterotriangulenes (N-HTAs) are a class of organic electron-transporting semiconductors that belong to N-heteropolycyclic aromatic compounds, which are promising candidates for a variety of (opto) electronic applications. In this study, electronic high-resolution electron energy loss spectroscopy (HREELS) in combination with quantum-chemical theory are utilized to investigate the electronic properties of two N-HTA derivatives, N-HTA-550 and N-HTA-557 on Au(111). In addition, formation of charge transfer complexes (CTCs) with N-HTAs, acting as donor molecules in combination with two well-known cyano-based electron acceptor molecules, TCNQ and F4TCNQ is identified. Our findings indicate that formation of the 7-membered ring in N-HTA-557 by adding the -C=C- bridge leads to a narrowing of the optical gap size by 0.9 eV and a decrease in the first triplet state energy by 1.2 eV. Moreover, all donor/acceptor bilayer systems on Au(111) exhibit low-lying electronic transitions between 0.9 and 2.2 eV, which are attributed to the formation of CTCs.