Fully-atomistic light-driven dynamics in plasmonic nanosystems, cavities and interfaces
CFM Seminars
- Speaker
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Franco Bonafe, Max Planck Institute fo the Structure and Dynamics of Matter
- When
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2023/03/02
17:00 - Place
- On-line seminar: Donostia International Physics Center
- Add to calendar
-
iCal
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. BonafeÌ, B. Aradi, M. Guan,
O. Douglas-Gallardo, C. Lian, S. Meng, Th. Frauenheim, C.G. SaÌnchez,
Nanoscale, 9(34), 12391–12397 (2017)
[5] M. Berdakin, G. Soldano, F. BonafeÌ, V. Liubov, B. Aradi, T. Frauenheim,
and C.G. SaÌnchez. Nanoscale, 14(7), 2816 (2022)
[6] S. Liu, F. BonafeÌ, H. Appel, A. Rubio, M. Wolf, and T. Kumagai. In
revision (2022)
Host: Daniel Sanchez-Portal
ZOOM: https://dipc-org.zoom.us/j/92573108142