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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

Abstract: 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.

Zugehörige Institution(en) am KIT Institut für Nanotechnologie (INT)
Steinbuch Centre for Computing (SCC)
Publikationstyp Zeitschriftenaufsatz
Jahr 2016
Sprache Englisch
Identifikator DOI: 10.1002/adfm.201601807
ISSN: 1616-301X
KITopen ID: 1000056714
HGF-Programm 43.21.04; LK 01
Erschienen in Advanced Functional Materials
Band 26
Heft 31
Seiten 5757-5763
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