Berlin 2012 – scientific programme

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HL: Fachverband Halbleiterphysik

HL 72: Poster Session: Si-based Photovoltaics / Inorganic Photovoltaics / Structure and Transport in Organic Photovoltaics / Organic Semiconductors

HL 72.31: Poster

Wednesday, March 28, 2012, 16:00–19:00, Poster D

Exploring molecular-scale structure formation of HIOS by all-atom Molecular Dynamics computer simulations — •Karol Palczynski and Joachim Dzubiella — Helmholtz-Zentrum Berlin, Hahn Meitner Platz 1, 14109 Berlin

The optical and electronic properties of Hybrid Inorganic/Organic Semiconductor (HIOS) devices strongly depend on the molecular configuration of the conjugated organic molecules (COM) at the inorganic semiconductor surfaces. The goal of this work is to explore the structure formation of HIOS on a molecular level by applying atomistically resolved molecular dynamics (MD) computer simulations of various COM. The temperature dependent crystal structures of COM such as Diindenoperylene, P-Sexiphenyl and Coronene have been investigated with various MD simulation methods. The sensitivity of the obtained structures to atomic partial charges and charge distributions has been studied. The calculated results have been compared with experimental x-ray measurements. Interaction parameters suitable for coarse-graining simulations have been determined.