SurfaceScience21 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 53: Poster Session IV: Poster to Mini-Symposium: Frontiers of electronic-structure theory I
O 53.7: Poster
Dienstag, 2. März 2021, 13:30–15:30, P
Polaron and multi-charged states in extended p-conjugated systems: the role of electron correlation. — •Daniele Fazzi1, Klaus Meerholz1, and Fabrizia Negri2 — 1Institut 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
Polarons play a crucial role in governing charge and energy transfer in organic functional materials. An accurate description of their electronic structure and electron-phonon couplings is mandatory to assess their response and transport properties.
We report a comprehensive investigation of polarons in ladder-type conjugated polymers [1-3]. Polarons show a polyradicaloid character, as revealed by combining broken-symmetry density functional theory, fragment orbital density analysis, and multireference methods [3]. Electron and hole polarons relaxed on localised states, however showing different structural and electron-phonon coupling properties. Polarons, bipolarons and multi-charged states reveal a complex scenario of quasi-degenerate states, each featuring various spin multiplicity and response properties.
Our study provides insights towards the understanding of doping processes and insulator-to-conductor transitions in ladder-type polymers considered for energy-saving applications.
[1] Wang, S., et al., Adv. Mater. 2018, 30, 1801898. [2] Fazzi D., et al., J. Mat. Chem. C., 2019, 7, 12876-12885. [3] Fazzi D., et al., Adv. Electron. Materials, 2020, 2000786.