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Ab initio-derived correlations for defect-dopant interactions in electronic materials

Appl. Phys. Lett. 95, 172104 (2009); doi:10.1063/1.3254227

Published 28 October 2009

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Mohit Haran and Paulette Clancy
School of Chemical and Biomolecular Engineering, Cornell University, Ithaca, New York 14853, USA
This letter describes a parameter-free, simulation-free route to predict dopant-defect energetics under given hydrostatic strained silicon lattices using readily available physical constants such as electronegativity and size, and dimensionless correlations derived from density functional theory calculations. Illustration of the effectiveness of these correlations to predict the behavior of dopant materials is shown for strained SiGe materials. As a more stringent test of the reliability of the correlations and their ability to extend beyond the SiGe materials, we also demonstrate the accuracy of these correlations for the prediction of dopant energetics for other classes of electronic materials, such as the III/V material, GaAs. ©2009 American Institute of Physics
History: Received 16 April 2009; accepted 22 September 2009; published 28 October 2009
Permalink: http://link.aip.org/link/?APPLAB/95/172104/1
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KEYWORDS and PACS

Keywords
PACS
  • 71.15.Mb
    Density functional theory, local density approximation, gradient and other corrections (condensed matter electronic structure)
  • 71.55.Eq
    Impurity and defect levels in III-V semiconductors
  • 61.72.Yx
    Interaction between different crystal defects
  • 61.72.uf
    Doping and impurity implantation in germanium and silicon
  • 61.72.uj
    Doping and impurity implantation in III-V and II-VI semiconductors
  • YEAR: 2009

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ISSN:
0003-6951 (print)   1077-3118 (online)
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