Fully-atomistic light-driven dynamics in plasmonic nanosystems, cavities and interfaces

CFM Seminars

Franco Bonafe, Max Planck Institute fo the Structure and Dynamics of Matter
On-line seminar: Donostia International Physics Center
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Fully-atomistic light-driven dynamics in plasmonic nanosystems, cavities and interfaces The interplay of electronic, ionic and light dynamics in plasmonic nanosystems, ranging from single nanoparticles to nanoarrays, nanocavities and interfaces with molecules or semiconductors, is an area of research characterized both by the complexity and multi-scale nature of the phenomena, as well as by its vast applications, including enhanced spectroscopy techniques and photoinduced/photocatalytic non-equilibrium phenomena. From the theoretical perspective, different levels of accuracy can be used to treat the electronic, nuclear and electromagnetic systems, usually ignoring several effects to simplify the problems, e.g. neglecting electronic and nuclear quantum effects in junctions. In some cases, especially when comparing with experiments, a full quantum dynamical description is inescapable. In this seminar I will present different approaches to treat the dynamics of plasmonic nanosystems, including time- dependent density functional theory (TD-DFT) [1], time- dependent density functional tight-binding (TD-DFTB) [2] and self-consistent Maxwell-TDDFT [3] (which accounts for the back-reaction of the induced currents onto the electromagnetic fields), highliting the need to use one method or another depending on the problem. Some of the systems and phenomena studied by these techniques involve plasmon-driven vibrations in metallic nanoparticles [4], electron-hole separation in an Au-TiO2 interface and its potential for plasmonic catalysis [5], and tip-enhanced Raman scattering from a single-adatom in a picocavity [6]. These results shed some light on how electron dynamics, structural relaxation of the interfaces, a suitable treatment of light-matter coupling and a proper description of nuclear dynamics are key to tackle the most challenging problems and unlock the full potential of plasmonic-driven processes. Finally I will present a possible roadmap of future work in method development and applications by combining existing and new techniques at different levels of theory, to go beyond the current methods. [1] N. Tancogne-Dejean, M. J. T. Oliveira, et al. J. Chem. Phys. 152 124119 (2020) [2] B. Hourahine, B. Aradi, et al, J. Chem. Phys., 152, 124101 (2020) [3] R. Jestädt, M. Ruggenthaler, M.J.T. Oliveira, A. Rubio, and H. Appel. Advances in Physics 68:4, 225-333 (2019) [4] F. Bonafé, B. Aradi, M. Guan, O. Douglas-Gallardo, C. Lian, S. Meng, Th. Frauenheim, C.G. Sánchez, Nanoscale, 9(34), 12391–12397 (2017) [5] M. Berdakin, G. Soldano, F. Bonafé, V. Liubov, B. Aradi, T. Frauenheim, and C.G. Sánchez. Nanoscale, 14(7), 2816 (2022) [6] S. Liu, F. Bonafé, H. Appel, A. Rubio, M. Wolf, and T. Kumagai. In revision (2022) Host: Daniel Sanchez-Portal ZOOM: https://dipc-org.zoom.us/j/92573108142