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The influence of temperature and composition on the crystal properties of Al\(_{1-x}\)B\(_{{x}}\)N semiconducting ternary alloys

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Abstract

Structural parameters, energy band gaps, electronic charge density, phonon modes and transport properties of Al\(_{1-x}\)B\(_{x}\)N ternary alloys in the hypothetical zinc-blende structure are investigated using first-principles total-energy calculations. The authors’ results show that by adding more B atoms into AlN, the material under focus becomes less compressible, less ionic and its energy band gap still (\(\Gamma \)-X) indirect for all alloy compositions x of interest exhibiting a bowing parameter of 1.24 eV. The calculated phonon density of states indicates soft modes for B contents in the interval 0.5 \(\le x\le \) 0.8 suggesting thus non-dynamical stability of the ground-state phase in this composition range. The temperature dependence of structural and transport properties is examined and discussed. The thermal conductivity of cubic BN at 300 K is recorded as 0.862 kW/m\(\cdot \)K showing a very good accord with the experimental values reported in the literature.

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Authors and Affiliations

  1. Laboratory of Materials Physics and its Applications, University of M’sila, 28000, M’sila, Algeria

    Salima Saib & Nadir Bouarissa

  2. Physics Department, Faculty of Science, University of M’sila, 28000, M’sila, Algeria

    Salima Saib & Nadir Bouarissa

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  1. Salima Saib
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  2. Nadir Bouarissa
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Saib, S., Bouarissa, N. The influence of temperature and composition on the crystal properties of Al\(_{1-x}\)B\(_{{x}}\)N semiconducting ternary alloys. Pramana - J Phys 96, 43 (2022). https://doi.org/10.1007/s12043-021-02275-x

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