Phonon structures of GaN-based random semiconductor alloys

Mei Zhou, Xiaobin Chen, Gang Li, Fawei Zheng and Ping Zhang ()
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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

The European Physical Journal B: Condensed Matter and Complex Systems, 2017, vol. 90, issue 12, 1-6

Abstract: 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.

Keywords: Solid; State; and; Materials (search for similar items in EconPapers)
Date: 2017
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DOI: 10.1140/epjb/e2017-80481-0

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