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Interfacial Properties and Growth Dynamics of Semiconductor Interfaces

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High Performance Computing in Science and Engineering ’15

Abstract

We present computational results on dynamics and properties of semiconductor materials and interfaces. The adsorption of cyclooctyne on silicon can be shown to proceed barrierless into an on-top structure. Comparing different interfaces of the GaP/Si system, a preference for mixed interfaces (i.e. not purely Si/Ga or Si/P) can be found and understood in terms of the electrostatic potential across the interface and chemical bonding specifics. In further work, the electronic structure of mixed III/V semiconductors will be studied in the way described here for GaAs and used for the prediction of optical properties.

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Acknowledgements

The authors acknowledge the research training group (Graduiertenkolleg, DFG) 1782 “Functionalization of Semiconductors”, the collaborative research centre (Sonderforschungsbereich, DFG) 1083 “Structure and Dynamics of Internal Interfaces” and the Beilstein Institut, Frankfurt am Main, for support.

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Authors and Affiliations

  1. Philipps-Universität Marburg, Fachbereich Chemie, Hans-Meerwein-Straße, 35032, Marburg, Germany

    Phil Rosenow, Andreas Stegmüller, Lisa Pecher & Ralf Tonner

Authors
  1. Phil Rosenow
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  2. Andreas Stegmüller
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  3. Lisa Pecher
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  4. Ralf Tonner
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Corresponding author

Correspondence to Ralf Tonner .

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Editors and Affiliations

  1. Technische Universität Dresden, Dresden, Germany

    Wolfgang E. Nagel

  2. Abteilung für Angewandte Mathematik, Universität Freiburg, Freiburg, Germany

    Dietmar H. Kröner

  3. Höchstleistungsrechenzentrum, Universität Stuttgart, Stuttgart, Germany

    Michael M. Resch

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Rosenow, P., Stegmüller, A., Pecher, L., Tonner, R. (2016). Interfacial Properties and Growth Dynamics of Semiconductor Interfaces. In: Nagel, W., Kröner, D., Resch, M. (eds) High Performance Computing in Science and Engineering ’15. Springer, Cham. https://doi.org/10.1007/978-3-319-24633-8_13

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