MQT 2022

Strongly Coupled Organic Molecules, Insights from Atomistic MD Simulations

Ruth Tichauer Universidad Autónoma de Madrid

at  15:00for  20min

Ruth H. Tichauer (a,b), Ilia Sokolovskii (b), Johannes Feist (a), Gerrit Groenhof (b)

(a) Departamento de Física, Teórica de la Materia Condensada and Condensed Matter Physics Center (IFIMAC), Universidad Autónoma de Madrid, Madrid, Spain

(b) Department of Chemistry and NanoScience Center, University of Jyväskylä, Finland

While the complex internal dynamics as well as the immediate material environment of organic chromophores limit their coherent emission and transport properties, coupling these photoactive molecules to nanophotonic structures has the potential to open a new era in energy harvesting [1], transport [2,3], and information processing [4,5]. In the strong light-matter coupling regime, the large binding energy of Frenkel excitons makes organic materials promising candidates for future applications as polariton formation takes place at ambient conditions. However, a model that describes accurately both the molecules and the electromagnetic environment created by the light-confining structure is currently lacking which limits the understanding of the effects of material properties in the dynamics of strongly coupled systems. While we have achieved the first requirement of such a model by adopting an atomistic QM/MM representation of the material part of the strongly coupled system [6,7], the description of confined light was limited to modes of optical Fabry-Pérot resonators [8]. To move beyond, we introduce an explicit description of the quantised electromagnetic field for arbitrary nanophotonic structures such as plasmonic or hybrid metallodieletric nanocavities [9]. In the talk, I will present the model and share ongoing work aimed at investigating the properties of a few chromophores strongly coupled to a plasmonic nanocavity [10].

  1. J.Q. Quach et al., Sci. Adv., 8 (2022)

  2. G.G. Rozenman et al., ACS Photonics, 5 (2018)

  3. A.M. Berghuis et al., ACS Photonics, 9 (2022)

  4. C. Toninelli et al., Nat. Materials, 20 (2021)

  5. D. Sanvitto and S. Kéna-Cohen, Nat. Materials, 15 (2016)

  6. H.L. Luk et al., J. Chem. Theory Comput., 13 (2017)

  7. G. Groenhof et al., J. Phys. Chem. Lett., 10 (2019)

  8. R.H. Tichauer et al., J. Chem. Phys., 154 (2021)

  9. M. Sánchez-Barquilla et al., Nanophotonics, 11 (2022)

  10. J. Heintz et al., ACS Nano., 15 (2021)