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URN to cite this document: urn:nbn:de:bvb:703-epub-9361-0
Title data
Trepl, Thomas ; de Assis, Renan G. ; Isborn, Christine M. ; de Queiroz, Thiago B. ; Kümmel, Stephan:
Optically induced charge separation at the naphthalenediimide–phenothiazine interface.
In: Physical Chemistry Chemical Physics.
Vol. 27
(2025)
Issue 46
.
- pp. 24806-24815.
ISSN 1463-9084
DOI der Verlagsversion: https://doi.org/10.1039/d5cp02934a
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Project information
| Project title: |
Project's official title Project's id Solar Technologies go Hybrid (SolTech) No information Biological Physics No information GRK 2818: Optische Anregungen in organischen und anorganischen Halbleitern: Verstehen und Kontrollieren durch externe Stimuli 464648186 ELTRANS b163cb Linux-Cluster zum wissenschaftlichen Hochleistungsrechnen 422127126 Open Access Publizieren No information |
|---|---|
| Project financing: |
Bayerisches Staatsministerium für Wissenschaft, Forschung und Kunst Elitenetzwerk Bayern Deutsche Forschungsgemeinschaft Erlangen National High Performance Computing Center (NHR@FAU) Deutsche Forschungsgemeinschaft via the Bayreuth Centre for High Performance Computing |
Abstract
Naphthalenediimide (NDI) is stable under ambient air and an efficient electron acceptor due to its high electron affinity. Phenothiazine derivatives are paradigm electron donors due to their relatively low oxidation potentials and cations of high stability. Combining these two system classes therefore appears as a promising strategy for obtaining a material with attractive optoelectronic properties. We here investigate molecular models of p-coupled junctions of N,N0-bis[3-(triethoxysilyl)propyl]-1,4,5,8- naphthalenediimide (NDI-silane) and 3,7-di-t-butylphenothiazine (TBP) using time-dependent density functional theory. We calculate the electronic excitations for systems with frozen nuclei, and in a second step also investigate the influence that the dynamics of the nuclei has on the electronic excitations. We find optically active excitations around 1.5 eV that are associated with a charge transfer at the interface. We further calculate the electronic couplings between the states that are the most relevant ones for charge separation. Our findings can be seen as indicators for these materials’ suitability for photovoltaic applications. First experimental results are in line with the theoretical conclusions.
Further data
| Item Type: | Article in a journal |
|---|---|
| DDC Subjects: | 500 Science > 530 Physics |
| Institutions of the University: | Faculties > Faculty of Mathematics, Physics und Computer Science > Department of Physics > Chair Theoretical Physics IV - Electronic Structure and Dynamics > Chair Theoretical Physics IV - Electronic Structure and Dynamics - Univ.-Prof. Dr. Stephan Kümmel Graduate Schools > Elite Network Bavaria Faculties Faculties > Faculty of Mathematics, Physics und Computer Science Faculties > Faculty of Mathematics, Physics und Computer Science > Department of Physics Faculties > Faculty of Mathematics, Physics und Computer Science > Department of Physics > Chair Theoretical Physics IV - Electronic Structure and Dynamics Graduate Schools |
| Language: | English |
| Originates at UBT: | Yes |
| URN: | urn:nbn:de:bvb:703-epub-9361-0 |
| Date Deposited: | 29 May 2026 06:59 |
| Last Modified: | 29 May 2026 07:00 |
| URI: | https://epub.uni-bayreuth.de/id/eprint/9361 |
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