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High Performance Computing in Science and Engineering ‘14 pp 205–218Cite as

GaP/Si: Studying Semiconductor Growth Characteristics with Realistic Quantum-Chemical Models

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Abstract

The understanding of microscopic processes and properties is crucial for the development and efficient production of inorganic III/V semiconductor materials. Those materials are grown in chemical vapour deposition procedures where elementary steps have not yet been thoroughly understood. Ab initio calculations are capable to investigate those atomic and electronic properties. Modern implementations of Density Functional Theory were applied to study layered bulk structures, periodic surface properties and adatom transport on Si(001) and GaP-Si(001) materials. By increasing cell sizes and number of atoms to scales that only supercomputing facilities can handle, a realistic chemical environment can be modeled with increased structural degrees of freedom. Bulk supercells were constructed in order to model realistic interfaces between two thin films in the nanometer scale. Supercell models in slab geometry were set up and converged with respect to the volume of vacuum and number of relaxed atoms for an accurate description of slab surfaces. These studies enable a direct comparison to experimental studies on these materials.

Keywords

  • Density Functional Theory
  • Surface Reconstruction
  • Vacuum Region
  • Hessian Matrice
  • Kinetic Monte Carlo Simulation

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.

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Notes

  1. 1.

    Accurate energy convergence criteria (10−6 eV), kinetic energy cutoff for the basis set at 400 eV, 32 k-points, Gaussian smearing (σ = 0. 05).

  2. 2.

    Energy converged to 10−7 eV and forces to 10−4 eV/\(\, \mathring{A}\) at a kinetic energy cutoff of 400 eV with Gaussian-type smearing (σ = 0. 05).

  3. 3.

    The H atoms were positioned in accordance to silane’s, SiH 4, molecular geometry and relaxed in a preparational calculation.

  4. 4.

    Analytical Hessian matrices of the adatoms at Min and TS were computed to identify first order saddle points indicating the hopping transition state with the imaginary mode indicating the direction of translation.

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Acknowledgements

The authors acknowledge the collaborative research training group (Graduiertenkolleg, DFG) 1782 “Functionalization of Semiconductors” as well as the Beilstein Institut, Frankfurt am Main, for financial and further support.

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Authors and Affiliations

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

    Andreas Stegmüller & Ralf Tonner

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  1. Andreas Stegmüller
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  2. Ralf Tonner
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Correspondence to Ralf Tonner .

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Editors and Affiliations

  1. Zentrum für Informationsdienste und Hochleistungsrechnen (ZIH), Technische Universität Dresden, Dresden, Germany

    Wolfgang E. Nagel

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

    Dietmar H. Kröner

  3. HöchstleistungsrechenzentrumStuttgart (HLRS), Universität Stuttgart, Stuttgart, Germany

    Michael M. Resch

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Stegmüller, A., Tonner, R. (2015). GaP/Si: Studying Semiconductor Growth Characteristics with Realistic Quantum-Chemical Models. In: Nagel, W., Kröner, D., Resch, M. (eds) High Performance Computing in Science and Engineering ‘14. Springer, Cham. https://doi.org/10.1007/978-3-319-10810-0_15

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