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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 3: Molecular Electronics and Excited State Properties I

CPP 3.4: Vortrag

Montag, 16. März 2020, 10:15–10:30, ZEU 260

Quantitative Predictions of Photoelectron Spectra in Amorphous Molecular Solids from Multiscale Quasiparticle Embedding — •Gianluca Tirimbó^1,4, Xander de Vries², Christ Weijtens², Peter Bobbert^2,4, Tobias Neumann³, Reinder Coehoorn^2,4, and Björn Baumeier^1,4 — ¹Deptartment of Mathematics and Computer Science, TU Eindhoven (NL) — ²Deptartment of Applied Physics, TU Eindhoven (NL) — ³Nanomatch GmbH, Eggenstein-Leopoldshafen (DE) — ⁴Institute for Complex Molecular Systems, TU Eindhoven (NL)

We present a first-principles-based multiscale simulation framework for quantitative predictions of the high-energy part of the Ultraviolet Photoelectron Spectroscopy (UPS) spectra of amorphous molecular solids. The approach combines a deposition simulation, many-body Green's Function Theory, polarizable film-embedding, and multimode electron-vibrational coupling and provides a molecular-level view on the interactions and processes giving rise to spectral features. This insight helps bridging the current gap between experimental UPS and theoretical models as accurate analyses are hampered by the energetic disorder, surface-sensitivity of the measurement and the complexity of excitation processes. We demonstrate the capabilities of the simulation approach studying the spectrum of two isomers of archetypal materials showing a clearly separated HOMO peak in experiment. The excellent agreement suggests that our approach provides a route for determining the HOMO energy with an accuracy better than 0.1 eV.