International Summer School
Materials 4.0: Deep Mechanics

August 19-23, 2019
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TU Dresden » Faculty of Mechanical Science and Engineering » Institute for Materials Science » Chair of Materials Science and Nanotechnology

» presentations   » 2017.03.23

Construction of Polycrystalline Morphologies: A Case Study for C60 and Pentacene

Sebastian Schellhammer, Frank Ortmann and Gianaurelio Cuniberti

DPG Frühjahrstagung der Sektion Kondensierte Materie (SKM)

2017.03.23; Dresden, Germany

Based on the processing conditions, the morphology of small-molecule organic semiconducting materials can be varied from highly ordered single crystals to polycrystalline and amorphous. Also grain shapes vary from spherical, platelets, or rod-like. Differences in the morphology affect the energy landscape and, thus, the macroscopic charge transport behavior of the film. We present a nucleation-equilibration approach for the construction of morphologies with gradually varying degree of structural ordering. Based on geometrical considerations, the computational requirements are low enabling the construction of systems of experimentally relevant sizes. Application is demonstrated for C60 and pentacene structures varying from almost amorphous to highly ordered phases. We will also discuss the impact of morphologies on charge transport.

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Prof. Dr. Gianaurelio Cuniberti
Ms Sylvi Katzarow
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