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Molecular Origin of the Charge Carrier Mobility in Small Molecule Organic Semiconductors

Friederich, Pascal ORCID iD icon 1; Meded, Velimir 1; Poschlad, Angela 2; Neumann, Tobias 1; Rodin, Vadim; Stehr, Vera; Symalla, Franz 1; Danilov, Denis 1; Lüdemann, Gesa 3; Fink, Reinhold F.; Kondov, Ivan ORCID iD icon 2; Wrochem, Florian von; Wenzel, Wolfgang 1
1 Institut für Nanotechnologie (INT), Karlsruher Institut für Technologie (KIT)
2 Steinbuch Centre for Computing (SCC), Karlsruher Institut für Technologie (KIT)
3 Institut für Physikalische Chemie (IPC), Karlsruher Institut für Technologie (KIT)


Small-molecule organic semiconductors are used in a wide spectrum of applications, ranging from organic light emitting diodes to organic photovoltaics. However, the low carrier mobility severely limits their potential, e.g., for large area devices. A number of factors determine mobility, such as molecular packing, electronic structure, dipole moment, and polarizability. Presently, quantitative ab initio models to assess the influence of these molecule-dependent properties are lacking. Here, a multiscale model is presented, which provides an accurate prediction of experimental data over ten orders of magnitude in mobility, and allows for the decomposition of the carrier mobility into molecule-specific quantities. Molecule-specific quantitative measures are provided how two single molecule properties, the dependence of the orbital energy on conformation, and the dipole-induced polarization determine mobility for hole-transport materials. The availability of first-principles based models to compute key performance characteristics of organic semiconductors may enable in silico screening of numerous chemical compounds for the development of highly efficient optoelectronic devices.

Postprint §
DOI: 10.5445/IR/1000056714
Veröffentlicht am 28.12.2022
DOI: 10.1002/adfm.201601807
Zitationen: 60
Web of Science
Zitationen: 58
Zitationen: 70
Cover der Publikation
Zugehörige Institution(en) am KIT Institut für Nanotechnologie (INT)
Steinbuch Centre for Computing (SCC)
Universität Karlsruhe (TH) – Zentrale Einrichtungen (Zentrale Einrichtungen)
Publikationstyp Zeitschriftenaufsatz
Publikationsdatum 16.08.2016
Sprache Englisch
Identifikator ISSN: 1057-9257, 1099-0712, 1616-301X, 1616-3028
KITopen-ID: 1000056714
HGF-Programm 43.21.04 (POF III, LK 01) Molecular Engineering
Erschienen in Advanced functional materials
Verlag Wiley-VCH Verlag
Band 26
Heft 31
Seiten 5757-5763
Vorab online veröffentlicht am 07.06.2016
Nachgewiesen in Dimensions
Web of Science
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