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SYME: Symposium Frontiers of Electronic Structure Theory: Many-body Effects on the Nano-Scale

SYME 2: Frontiers of Electronic Structure Theory: Many-Body Effects on the Nano-Scale I

SYME 2.10: Vortrag

Dienstag, 17. März 2015, 13:00–13:15, MA 004

Kinetic Monte Carlo simulations of thin film growth with anisotropic particles — •Miriam Klopotek, Martin Oettel, and Frank Schreiber — Institut für Angewandte Physik, Auf der Morgenstelle 10, 72076 Tübingen

Thin film growth is a topic of fundamental experimental research, in particular for organic molecules with semiconducting properties. Thin films of organic molecules are composed of multiple ‘imperfect’ layers of the molecules, and the structures formed are of fundamental interest for various applications. Organic molecules are mostly highly anisotropic, rendering complex ordering at various length- and time-scales within the growing film that is not seen in the case of isotropic molecular/atomistic films [1]. We explore how this particle anisotropy affects the growth dynamics by means of computer simulations. We have developed a novel algorithm to simulate large-scale thin film growth with rod-like particles using an accelerated Monte Carlo technique called kinetic Monte Carlo [2]. We disuss the simulations and the most relevant findings arising from statistical observables related to the orientational order of the rods. To relate the non-equilibrium growth structures to equilibrium we performed equilibrium calculations of a single layer of rods, as well. [1] S. Kowarik, A. Gerlach, S. Sellner, F. Schreiber, L. Cavalcanti, and O. Konovalov. Real-time observation of structural and orientational transitions during growth of organic thin films. Phys. Rev. Lett., 96:125504, March 2006. [2] Andrea C. Levi and Miroslav Kotrla. Theory and simulation of crystal growth. Journal of Physics: Condensed Matter, 9(2):299, 1997.