Berlin 2024 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 2: Focus Session: Frontiers of Electronic-Structure Theory – Advances in Time-Dependent and Nonequilibrium Ab Initio Methods I

O 2.6: Vortrag

Montag, 18. März 2024, 11:45–12:00, HE 101

Electron-phonon interactions in hybrid inorganic-organic systems from first-principles calculations — •Ignacio Gonzalez Oliva¹, Sebastian Tillack¹, Fabio Caruso^1,2, Pasquale Pavone¹, and Claudia Draxl¹ — ¹Institut für Physik und IRIS Adlershof, Humboldt-Universität zu Berlin, 12489 Berlin, Germany — ²Institut für Theoretische Physik und Astrophysik, Christian- Albrechts-Universität zu Kiel, 24118 Kiel, Germany

Hybrid materials composed of organic molecules and two dimensional (2D) transition metal dychalcogenides (TMDCs) exhibit interesting physical processes happening at the interface. By means of full-potential all-electron density-functional theory and many-body perturbation theory, we investigate the electronic properties and electron-phonon interactions of a prototypical system, comprising of a MoS₂ monolayer and a physisorbed molecule, pyrene. G₀W₀ calculations show that the electronic levels of both components are renormalized due to dynamical screening effects. Temperature renormalization of the electronic bands are computed with the electron-phonon self-energy in the Fan-Migdal approximation. The calculated spectra reveal discernible features attributable to electron-phonon coupling within this system. Notably, distinctive signatures emerge, suggesting the manifestation of polaronic effects attributed to the presence of pyrene.

Keywords: electron-phonon; DFT; many-body theory; hybrid systems