Molecular Origin of the Charge Carrier Mobility in Small Molecule Organic Semiconductors. (7th June 2016)

• Record Type: Journal Article
• Authors: 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
• Is Part Of: Advanced functional materials. Volume 26:Number 31(2016)
• Page Start: 5757
• Page End: 5763
• Publication Date: 2016-06-07
• Subjects: charge transport -- materials design -- multiscale modeling -- organic electronics; Materials -- Periodicals; Chemical vapor deposition -- Periodicals; 620.11
• DOI: 10.1002/adfm.201601807
• Languages: English
• ISSNs: 1616-301X

Abstract

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. Abstract : A first‐principles‐based multiscale model is presented, which accurately predicts charge carrier mobility of different materials varying over ten orders of magnitude. The model allows for the decomposition of the carrier mobility into molecule‐specific quantities. The availability of fast and parameter‐free screening tools to compute macroscopic materials properties may enable in silico screening of the chemical compound space for the development of highly efficient optoelectronic devices.