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Growth, Structural and Electronic Properties of Functional Semiconductors Studied by First Principles

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

Abstract

Ab initio calculations of thermodynamic, electronic and vibrational properties of functional semiconductor materials relevant for silicon photonics were performed. The thermodynamics of hydrogen coverage on Si(001) was investigated as important chemical growth processes depend on surface structure and govern the structural quality of the materials deposited. Exemplarily, the influence of strain and chemical effects on the band gaps was studied by the two optically active alloys Ga(NAsP) and dilute Ga(AsBi). Furthermore, electron-vibron coupling of NTCDA molecules in an interface with the Ag(111) surface was investigated, identifying interfacial dynamical charge transfer to occur and enable the detection of in-plane IR modes. The DFT calculations on electronic structure and dynamics have been found in good agreement with experimental observations.

Keywords

Nuclear Motion Equilibrium Lattice Constant Hydrogen Coverage Reflectance Anisotropy Spectroscopy Pure GaAs 
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 GRK 1782) “Functionalization of Semiconductors”, the collaborative research center (Sonderforschungsbereich SFB 1083) “Structure and Dynamics of Internal Interfaces” (both funded by the German Research Foundation DFG). AS thanks the Beilstein Institut, Frankfurt am Main, for support.

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Copyright information

© Springer International Publishing AG 2016

Authors and Affiliations

  • Andreas Stegmüller
    • 1
  • Phil Rosenow
    • 1
  • Josua Pecher
    • 1
  • Nikolay Zaitsev
    • 1
  • Ralf Tonner
    • 1
    Email author
  1. 1.Philipps-Universität MarburgMarburgGermany

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