SurfaceScience21 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 70: Poster Session V: Poster to Mini-Symposium: Frontiers of electronic-structure theory II
O 70.7: Poster
Mittwoch, 3. März 2021, 10:30–12:30, P
Modelling the structural and charge transport properties of merocyanine single-crystals — •Nora Gildemeister1, Fabrizia Negri2, Klaus Meerholz1, and Daniele Fazzi1 — 1Insitut für Physikalische Chemie, Department Chemie, Universität zu Köln, Greinstr. 4-6, D - 50939 Köln — 2Dipartimento di Chimica, Università di Bologna, via F. Selmi 2, 40126 Bologna, Italy
Merocyanines are highly polar organic π-conjugated molecules investigated for their self-assembly and optoelectronic properties. The accurate description of their molecular, electronic and vibrational structure remains a challenge due to strong electron correlation effects and long-range inter-molecular interactions. [1-2]
We report a comprehensive analysis modelling intra- and inter-molecular charge transport properties for a library of different donor-acceptor units and lateral groups. We found that constrained DFT is an effective embedding method to correctly assess the molecular and electronic structure in single crystals. Charge mobilities were computed within the semiclassical nonadiabatic electron-transfer theory by analysing different single crystals and highlighting the impact of side groups and casting conditions. Computed and experimental values are in good agreement. Our modelling suggests that charge diffusion is maximized when dipolar molecules are packed in slipped anti-symmetric pairs, arranged in 2D interconnected architectures. [3]
[1] C. Brückner, et al., J. Phys. Chem. C 2015, 17602-17611. [2] D. Bialas, et al., J. Phys. Chem. C 2019, 123, 30, 18654-18664. [3] N. Gildemeister, et al. Paper in preperation.