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Journal of Applied Physics / Volume 98 / Issue 12 / STRUCTURAL, MECHANICAL, THERMODYNAMIC, AND OPTICAL PROPERTIES OF CONDENSED MATTER

J. Appl. Phys. 98, 123501 (2005); http://dx.doi.org/10.1063/1.2140889 (8 pages)

Composition-dependent structural properties in ScGaN alloy films: A combined experimental and theoretical study

Costel Constantin1, Muhammad B. Haider1, David Ingram1, Arthur R. Smith1, Nancy Sandler2, Kai Sun3, and Pablo Ordejón4

1Condensed Matter and Surface Science Program, Department of Physics and Astronomy, Ohio University, Athens, Ohio 45701
2Condensed Matter and Surface Science Program, Department of Physics and Astronomy, Ohio University, Athens, Ohio 45701 and Institut de Ciència de Materials de Barcelona-CSIC, Campus UAB, Barcelona, 08193 Spain
3Electron Microbeam Analysis Laboratory, University of Michigan, Ann Arbor, Michigan 48109-2143
4Institut de Ciència de Materials de Barcelona-CSIC, Campus UAB, Barcelona, 08193 Spain

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(Received 3 August 2005; accepted 2 November 2005; published online 16 December 2005)

Experimental and theoretical results are presented regarding the incorporation of scandium into wurtzite GaN. Variation of the a and c lattice constants with Sc fraction in the low Sc concentration regime (0%–17%) are found that can be well explained by the predictions of first-principles theory. The calculations allow a statistical analysis of the variations of the bond lengths and bond angles as functions of Sc concentration. The results are compared to predictions from both a prior experimental study [Constantin et al., Phys. Rev. B 70, 193309 (2004)] and a prior theoretical study [Farrer and Bellaiche et al. Phys. Rev. B 66, 201203(R) (2002)] . It is found that the ScGaN lattice can be very well modeled as being wurtzitelike but with local lattice distortions arising from the incorporation of the Sc atoms. Effects of the addition of Sc on the stacking order for a large Sc fraction is also studied by high resolution transmission electron microscopy. The results show the existence of stacking faults, and induced stacking disorder. The explanation for the lattice constant variations is based on the effects of local lattice distortions and not related to the stacking faults.

© 2005 American Institute of Physics

Article Outline

  1. INTRODUCTION
  2. EXPERIMENT
    1. Experimental methods
    2. Experimental results
  3. THEORY
    1. Theoretical method
    2. Theoretical results
  4. SUMMARY

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KEYWORDS and PACS

Keywords

scandium compounds, gallium compounds, semiconductor thin films, III-V semiconductors, wide band gap semiconductors, lattice constants, ab initio calculations, bond lengths, bond angles, stacking faults, transmission electron microscopy

PACS

  • 05.70.Fh

    Phase transitions: general studies

  • 81.15.Hi

    Molecular, atomic, ion, and chemical beam epitaxy

  • 81.05.Bx

    Metals, semimetals, and alloys

  • 81.05.Hd

    Other semiconductors

  • 68.37.Ef

    Scanning tunneling microscopy (including chemistry induced with STM)

ARTICLE DATA

Digital Object Identifier
http://dx.doi.org/10.1063/1.2140889

PUBLICATION DATA

ISSN

0021-8979 (print)  
1089-7550 (online)

Publisher

$abstract.society.value is a Member of CrossRef American Institute of Physics

For access to fully linked references, you need to log in.
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    M. E. Little and M. E. Kordesch, Appl. Phys. Lett. 78, 2891 (2001)APPLAB000078000019002891000001.

    C. Constantin, H. Al-Brithen, M. B. Haider, D. Ingram, and A. R. Smith, Phys. Rev. B 70, 193309 (2004).

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