We use a multitude of computational tools to develop methods to predict the material morphology and charge mobilities of oligomers, as donor materials, by combining DFT, Molecular Dynamics, semi-empirical and Kinetic Monte Carlo methods. DFT is used to find the optimal geometry and the partial charges of the isolated molecules. Molecular Dynamics1 simulations are used to introduce thermal disorder at desired temperatures and to estimate material morphology. ZINDO2 is used to calculate the electronic coupling of molecular pairs packed inside the material. Kinetic Monte Carlo runs are then performed using VOTCA package3,4 to simulate micro-second time scale charge carrier transportation properties inside the material. A benchmark set of 8 different small oligomers, of which both single-crystal and thin film hole mobilities were reported with different studies, are considered. We first apply our computational tools to predict the hole mobilities of single-crystal organic semi-conductors where the material morphology and hole mobilities are reported. We also perform simulations to predict hole mobilities of disordered polycrystallines by introducing defects and grain boundaries, since the morphologies of these phases are uncertain. 1 A. Nemkevich, H.-B. Burgi, M. A. Spackman and B. Corry, Phys. Chem. Chem. Phys., 12  14916�14929 (2010).2 J. Kirkpatrick, Int. J. Quantum Chem. 108  51 (2008).3 T. Vehoff, B. Baumeier, A. Troisi and D. Andrienko, J. Am. Chem. Soc. 132  11702 (2010).4 V. Ruehle, A. Lukyanov, F. May, M. Schrader, T. Vehoff, J. Kirkpatrick, B. Baumeier, D. Andrienko, J.  Chem. Theory Comput., 7  3335 (2010).

Multi-scale computational modeling of morphology and charge mobilities of self-assembled donor oligomers in different crystalline phases

247th National Meeting (2014)

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