Data for paper "Electron affinity and binding energy of excitons in disordered organic semiconductors. II. First principles simulations and inverse photoemission studies for MADN"

DOI:10.4121/8b04f2c5-ce5b-4601-9009-853153e697ef.v3
The DOI displayed above is for this specific version of this dataset, which is currently the latest. Newer versions may be published in the future. For a link that will always point to the latest version, please use
DOI: 10.4121/8b04f2c5-ce5b-4601-9009-853153e697ef

Datacite citation style

Tirimbo, Gianluca; Nagaoka, O.; Fukushima, S.; van Hoesel, Clint; Yoshida, Hiroyuki et. al. (2025): Data for paper "Electron affinity and binding energy of excitons in disordered organic semiconductors. II. First principles simulations and inverse photoemission studies for MADN". Version 3. 4TU.ResearchData. dataset. https://doi.org/10.4121/8b04f2c5-ce5b-4601-9009-853153e697ef.v3
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Dataset

Version 3 - 2025-11-06 (latest)
Version 2 - 2025-11-04 Version 1 - 2025-11-03

Figure data of paper "Electron affinity and binding energy of excitons in disordered organic semiconductors. II. First principles simulations and inverse photoemission studies for MADN"

Abstract: Key quantities for designing new opto-electronic devices that are based on disordered organic semiconductors, such as organic light-emitting diodes (OLEDs), are the frontier orbital energies, exciton energies and exciton binding energies. Obtaining these quantities spectroscopically with a high accuracy is complicated by the non-adiabaticity of such experiments. Here, we present for two isomers of the blue-emitting prototypical OLED material MADN (2-methyl-9,10-bis(naphthalen-2-yl)anthracene) multiscale first-principles simulations of optical absorption spectra and of the electron affinity, EA, a theoretical prediction and analysis of low-energy inverse photoemission spectroscopy (LEIPS) spectra that probe EA and experimental LEIPS spectra. The simulations combine many-

body Green’s function theory, polarizable film-embedding, and multimode electron-vibrational coupling. We show how the onset energy of LEIPS spectra, which is commonly used to estimate EA, can differ from the actual adiabatic value, depending on material parameters and the instrumental resolution. For the two isomers of MADN, the theoretical and experimental onset energies differ by about 0.20–0.25 eV, which is within the expected uncertainty margin. However, the experimental

spectra are almost featureless, whereas the theoretical spectra show a clear peak structure. An extensive study is presented of the possible effects of thin film charging on the spectra, including charging of deep trap states. The calculated optical absorption spectra agree excellently with experiment, with a peak energy difference of only about 0.05 eV. For the two isomers of MADN, the calculated adiabatic singlet exciton binding energies are 1.0–1.1 eV.

History

  • 2025-11-03 first online
  • 2025-11-06 published, posted

Publisher

4TU.ResearchData

Format

Mathematica notebook / .nb and Excel files / .xlsx

Funding

  • Innovational Research Incentives Scheme Vidi of the Netherlands Organisation for Scientific Research (NWO) (grant code project number 723.016.002) NWO
  • NWO-project "Suppressing Exciton Quenching in OLEDs: an Integrated Approach" (SEQUOIA, project No. 18975) of the research program “Open Technology” of the Dutch Research Council (grant code project No. 18975) NWO
  • Japan Society for the Promotion of Science (JSPS) Kakenhi program Grant Number 23H03939 (grant code Grant Number 23H03939) Japan Society for the Promotion of Science (JSPS)
  • Japan Science and Technology Agency (JST) Mirai program Grant Number JPMJMI20E2 (grant code Grant Number JPMJMI20E2) Japan Science and Technology Agency (JST)
  • Joint CSER and eScience program for Energy Research (JCER 2017) (grant code project number 027.017.G15) Netherlands eScience Center

Organizations

TU Eindhoven, Department of Mathematics and Computer Science
TU Eindhoven, Institute for Complex Molecular Systems
Chiba University, Graduate School of Engineering, Japan
Chiba University, Molecular Chirality Research Center, Japan
TU Eindhoven, Department of Applied Physics and Science Education

DATA

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