Berlin 2015 – scientific programme

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

SYME 4: Frontiers of Electronic Structure Theory: Many-Body Effects on the Nano-Scale III

SYME 4.11: Talk

Wednesday, March 18, 2015, 13:15–13:30, MA 004

Modeling anisotropic organic molecules at patterned semiconductor surfaces — •Nicola Kleppmann and Sabine H. L. Klapp — Institut für Theoretische Physik, Technische Universität Berlin, Hardenbergstr. 36, 10623 Berlin, Germany

Hybrid systems consisting of organic molecules at inorganic semiconductor surfaces are gaining increasing importance as thin film devices for optoelectronics. Their large charge carrier densities and tuneable resonance energies make them ideal candidates for semiconductor devices. However, the efficiency of such devices strongly depends on the self-organized structure formed by the adsorbed molecules, which depends, in turn, on the complex interplay of growth conditions and molecular properties. Recent ab initio calculations and experiments inspire us to examine the growth of sexiphenyl (6P) on ZnO(10-10) as a model system to understand self-organization of highly anisotropic molecules [1]. We develop a coarse-grained interaction hamiltonian of 6P molecules using a Gay-Berne potential and a linear quadrupole interaction term with additional substrate influence. We perform both equilibrium and non-equilibrium (growth) Monte Carlo simulations on a 2D lattice, where the rotational degrees of freedom of the molecules are continuous. We use these simulations to investigate orientational ordering in the condensed state, which is characterized by local descriptors such as order parameters and angular distributions.

[1] N. Kleppmann, and S. H. L. Klapp, submitted to JCP

[2] S. Bommel, N. Kleppmann et al., Nat Comm 5, 5388 (2014)