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

Friederich, Pascal; Meded, Velimir; Poschlad, Angela; Neumann, Tobias; Rodin, Vadim; Stehr, Vera; Symalla, Franz; Danilov, Denis; Lüdemann, Gesa; Fink, Reinhold F.; Kondov, Ivan; von Wrochem, Florian; Wenzel, Wolfgang

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.

DOI: 10.1002/adfm.201601807
Zitationen: 37
Web of Science
Zitationen: 38
Zugehörige Institution(en) am KIT Steinbuch Centre for Computing (SCC)
Institut für Nanotechnologie (INT)
Publikationstyp Zeitschriftenaufsatz
Publikationsjahr 2016
Sprache Englisch
Identifikator ISSN: 1616-301X
KITopen-ID: 1000056714
HGF-Programm 43.21.04 (POF III, LK 01)
Molecular Engineering
Erschienen in Advanced Functional Materials
Band 26
Heft 31
Seiten 5757-5763
Nachgewiesen in Web of Science
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