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Phonon structures of GaN-based random semiconductor alloys

Author

Listed:
  • Mei Zhou

    (Institute of Applied Physics and Computational Mathematics)

  • Xiaobin Chen

    (The University of Hong Kong)

  • Gang Li

    (Institute of Applied Physics and Computational Mathematics)

  • Fawei Zheng

    (Institute of Applied Physics and Computational Mathematics)

  • Ping Zhang

    (Institute of Applied Physics and Computational Mathematics
    Beijing Computational Science Research Center)

Abstract

Accurate modeling of thermal properties is strikingly important for developing next-generation electronics with high performance. Many thermal properties are closely related to phonon dispersions, such as sound velocity. However, random substituted semiconductor alloys A x B1-x usually lack translational symmetry, and simulation with periodic boundary conditions often requires large supercells, which makes phonon dispersion highly folded and hardly comparable with experimental results. Here, we adopt a large supercell with randomly distributed A and B atoms to investigate substitution effect on the phonon dispersions of semiconductor alloys systematically by using phonon unfolding method [F. Zheng, P. Zhang, Comput. Mater. Sci. 125, 218 (2016)]. The results reveal the extent to which phonon band characteristics in (In,Ga)N and Ga(N,P) are preserved or lost at different compositions and q points. Generally, most characteristics of phonon dispersions can be preserved with indium substitution of gallium in GaN, while substitution of nitrogen with phosphorus strongly perturbs the phonon dispersion of GaN, showing a rapid disintegration of the Bloch characteristics of optical modes and introducing localized impurity modes. In addition, the sound velocities of both (In,Ga)N and Ga(N,P) display a nearly linear behavior as a function of substitution compositions.

Suggested Citation

  • Mei Zhou & Xiaobin Chen & Gang Li & Fawei Zheng & Ping Zhang, 2017. "Phonon structures of GaN-based random semiconductor alloys," The European Physical Journal B: Condensed Matter and Complex Systems, Springer;EDP Sciences, vol. 90(12), pages 1-6, December.
  • Handle: RePEc:spr:eurphb:v:90:y:2017:i:12:d:10.1140_epjb_e2017-80481-0
    DOI: 10.1140/epjb/e2017-80481-0
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    Keywords

    Solid State and Materials;

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