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Inorganic and Organic Functionalisation of Silicon Studied by Density Functional Theory

In: High Performance Computing in Science and Engineering ' 18

Author

Listed:
  • Fabian Pieck

    (Philipps-Universität Marburg)

  • Lisa Pecher

    (Philipps-Universität Marburg)

  • Jan-Niclas Luy

    (Philipps-Universität Marburg)

  • Ralf Tonner

    (Philipps-Universität Marburg)

Abstract

The present report deals with different approaches to functionalize the silicon surface studied by density functional theory. With the examples of the adsorption of tert-butylphosphine (TBP) on a silicon surface and the prediction of the band gap for the diluted nitride system Ga(N, As), elemental questions in the growth of inorganic semiconductors via the chemical vapour deposition (CVD) technique are addressed. The organic functionalisation is presented on the basis of the monofunctional cyclooctyne and its bifunctional derivate. Whereby, the adsorption dynamics and the lifetime of intermediate structures are studied with the aid of ab initio molecular dynamic simulations. The scaling of large simulations on the resources of the High-Performance Computing Center Stuttgart is addressed in a final section.

Suggested Citation

  • Fabian Pieck & Lisa Pecher & Jan-Niclas Luy & Ralf Tonner, 2019. "Inorganic and Organic Functionalisation of Silicon Studied by Density Functional Theory," Springer Books, in: Wolfgang E. Nagel & Dietmar H. Kröner & Michael M. Resch (ed.), High Performance Computing in Science and Engineering ' 18, pages 153-166, Springer.
    • Handle: RePEc:spr:sprchp:978-3-030-13325-2_10
    DOI: 10.1007/978-3-030-13325-2_10
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