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Interfacial Properties and Growth Dynamics of Semiconductor Interfaces

  • Phil Rosenow
  • Andreas Stegmüller
  • Josua Pecher
  • Ralf TonnerEmail author
Conference paper

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.

Keywords

Adsorption Mode Nudge Elastic Band True Random Number Generator Periodic Density Functional Theory Density Functional Theory Code 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

Notes

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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Copyright information

© Springer International Publishing Switzerland 2016

Authors and Affiliations

  • Phil Rosenow
    • 1
  • Andreas Stegmüller
    • 1
  • Josua Pecher
    • 1
  • Ralf Tonner
    • 1
    Email author
  1. 1.Philipps-Universität MarburgFachbereich Chemie, Hans-Meerwein-StraßeMarburgGermany

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