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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 36: Organic Electronics and Photovoltaics IV
CPP 36.4: Vortrag
Donnerstag, 20. März 2025, 15:45–16:00, H38
Single-particle spectra of pentacene from exact simulations of Green's functions in the time-domain — •Michel Panhans1, Frank Ortmann1, and Hiroyuki Yoshida2 — 1TUM School of Natural Sciences, Technische Universität München, 85748 Garching b. München, Germany — 2Graduate School of Engineering, Chiba University, 1-33 Yayoicho, Inage-ku, Chiba, 263-0043, Japan
The investigation of single-particle spectra using experimental techniques such as photo-electron spectroscopy and inverse-photoelectron spectroscopy reveal the nature of the charge carriers close to the Fermi energy. In particular for organic crystals such as pentacene, the single-particle spectra are strongly affected by the electron-phonon coupling (EPC) and crucially deviate from the theoretical spectra based on ab initio band-structure calculations associated with the HOMO and the LUMO of the pristine crystal.
To model these experiments more accurately, Green's-function approaches including the EPC are a suitable methodology to describe what is seen in experiments. In our present study, we calculated the HOMO and the LUMO spectra of pentacene single-crystals and compared them to experimental results. We find that the quantum mechanical treatment of the EPC has a crucial impact on the fine structure of the spectra and explains the band features of the experimental spectra for HOMO and LUMO of pentacene.
Keywords: electron-phonon coupling; organic crystals; green's function; photo-electron spectroscopy; inverse photo-electron spectroscopy