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Title: | Impact of molecular quadrupole moments on the energy levels at organic heterojunctions | Authors: | Schwarze, Martin Schellhammer, Karl Sebastian Ortstein, Katrin Benduhn, Johannes Gaul, Christopher Hinderhofer, Alexander Toro, Lorena Perdigon Scholz, Reinhard Kublitski, Jonas Roland, Steffen Lau, Matthias Poelking, Carl Andrienko, Denis Cuniberti, Gianaurelio Schreiber, Frank Neher, Dieter VANDEWAL, Koen Ortmann, Frank Leo, Karl |
Issue Date: | 2019 | Publisher: | NATURE PUBLISHING GROUP | Source: | NATURE COMMUNICATIONS, 10 (Art N° 2466) | Abstract: | The functionality of organic semiconductor devices crucially depends on molecular energies, namely the ionisation energy and the electron affinity. Ionisation energy and electron affinity values of thin films are, however, sensitive to film morphology and composition, making their prediction challenging. In a combined experimental and simulation study on zinc-phthalocyanine and its fluorinated derivatives, we show that changes in ionisation energy as a function of molecular orientation in neat films or mixing ratio in blends are proportional to the molecular quadrupole component along the p-p-stacking direction. We apply these findings to organic solar cells and demonstrate how the electrostatic interactions can be tuned to optimise the energy of the charge-transfer state at the donor-acceptor interface and the dissociation barrier for free charge carrier generation. The confirmation of the correlation between interfacial energies and quadrupole moments for other materials indicates its relevance for small molecules and polymers. | Notes: | [Schwarze, Martin; Ortstein, Katrin; Benduhn, Johannes; Scholz, Reinhard; Kublitski, Jonas; Lau, Matthias; Vandewal, Koen; Leo, Karl] Tech Univ Dresden, Dresden Integrated Ctr Appl Phys & Photon Mat IAP, D-01069 Dresden, Germany. [Schellhammer, Karl Sebastian; Cuniberti, Gianaurelio] Tech Univ Dresden, Max Bergmann Ctr Biomat, Inst Mat Sci, D-01069 Dresden, Germany. [Schellhammer, Karl Sebastian; Cuniberti, Gianaurelio] Tech Univ Dresden, Dresden Ctr Computat Mat Sci, D-01069 Dresden, Germany. [Schellhammer, Karl Sebastian; Gaul, Christopher; Ortmann, Frank] Tech Univ Dresden, Ctr Adv Elect Dresden, D-01069 Dresden, Germany. [Hinderhofer, Alexander; Schreiber, Frank] Univ Tubingen, Inst Appl Phys, Auf Morgenstelle 10, D-72076 Tubingen, Germany. [Toro, Lorena Perdigon; Roland, Steffen; Neher, Dieter] Univ Potsdam, Inst Phys & Astron, Karl Liebknecht Str 24-25, D-14476 Potsdam, Germany. [Poelking, Carl; Andrienko, Denis] Max Planck Inst Polymer Res, Ackermannweg 10, D-55128 Mainz, Germany. [Vandewal, Koen] Hasselt Univ, IMO, Wetenschapspk 1, B-3590 Diepenbeek, Belgium. | Document URI: | http://hdl.handle.net/1942/28651 | e-ISSN: | 2041-1723 | DOI: | 10.1038/s41467-019-10435-2 | ISI #: | 000470084000004 | Rights: | Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/ licenses/by/4.0/. | Category: | A1 | Type: | Journal Contribution | Validations: | ecoom 2020 |
Appears in Collections: | Research publications |
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schwarze 1.pdf | Published version | 1.13 MB | Adobe PDF | View/Open |
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