Regensburg 2016 – scientific programme

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SYES: Symposium Frontiers of Electronic Structure Theory: Focus on Topology and Transport

SYES 4: Frontiers of Electronic Structure Theory: Focus on Topology and Transport II

SYES 4.4: Talk

Wednesday, March 9, 2016, 11:15–11:30, H24

Photo-isomerization in azobenzene-functionalized self-assembled monolayers: The impact of many-body effects — •Caterina Cocchi and Claudia Draxl — Institut für Physik und IRIS Adlershof, Humboldt-Universität zu Berlin, Berlin, Germany

Self-assembled monolayers (SAMs) of azobenzene-functionalized alkanethiols on gold suffer from hindered photo-isomerization, as observed experimentally [1]. While this behavior is generally ascribed to strong intermolecular coupling, a clear microscopic understanding of this phenomenon is still missing. In order to address this question, we perform a first-principles study of the excited-state properties of azobenzene-functionalized SAMs. In the framework of many-body perturbation theory (GW approximation and Bethe-Salpeter equation), as implemented in the all-electron full-potential code exciting [2], we investigate the optical absorption spectra of these materials, inspecting the influence of packing density and functionalization of the azobenzene molecules with different end groups. Through a systematic analysis of the character of the excitations, we clarify the role and interplay of screening and local-field effects, which strongly impact light absorption and hence photo-isomerization in these systems.

[1] C. Gahl et al. J. Am. Chem. Soc. 132, 1838 (2010). [2] A. Gulans et al. J. Phys.: Condens. Matter 26, 363202 (2014).