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HL: Fachverband Halbleiterphysik

HL 50: Organic semiconductors

HL 50.2: Talk

Wednesday, March 13, 2013, 09:45–10:00, H13

Exploring molecular-scale structure formation of HIOS by all-atom Molecular Dynamics computer simulations — •Karol Palczynski¹ and Joachim Dzubiella² — ¹Institut für Physik, Humboldt Universität zu Berlin, Newtonstr. 15, 12489 Berlin, Germany — ²Institut für Physik, Humboldt Universität zu Berlin, Newtonstr. 15, 12489 Berlin, Germany

The optical and electronic properties of Hybrid Inorganic/Organic Semiconductor (HIOS) devices strongly depend on the molecular configuration of the conjugated organic molecules at the inorganic semiconductor surfaces. The goal of this work is to explore the structure formation of para-Sexiphenyl (6P) on a molecular level by applying atomistically resolved molecular dynamics (MD) computer simulations. The temperature dependent crystal structure of 6P has been analyzed by means of orientational and conformational order parameters. The sensitivity of the obtained structures to atomic partial charges and charge distributions has been studied and the calculated results have been compared with experimental x-ray data.