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Pressure-dependent mode Grüneisen parameters and their impact on thermal expansion coefficient of zinc-blende InN

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Abstract

In the zinc-blende (zb) III-Ns (BN, GaN, AlN and InN), accurate knowledge of the phonon dispersions [\(\omega_{j} \left( {\vec{\varvec{q}}} \right)] \) and thermodynamical characteristics [e.g., Debye temperature \(\Theta_{{\text{D}}} \left( T \right)\), specific heat \(C_{v} (T\))] are important not only from the academic standpoint but also for designing, evaluating/optimizing and integrating multifunctional devices into the highly demanding micro/nano-electronic circuits. In the quasi-harmonic approximation, our realistic rigid-ion-model calculations of the pressure dependent \(\omega_{j} \left( {\vec{\user2{q}}} \right)\), \(\Theta_{{\text{D}}} \left( T \right) \) and \(C_{v } \left( T \right)\) for zb InN agreed very well with the experimental and first-principles data but are found different from a few simulations available in the literature. Like other cubic BN, GaN and AlN materials, we have perceived no negative thermal expansion (NTE) \(\alpha \left( T \right)\) in the zb InN. Unlike many III–V compound semiconductors, no NTE in zb III-N materials at low temperatures is linked to the weak softening of \(\gamma_{{{\text{TA}}\left( {{\text{X}},{\text{ L}}} \right)}}\) modes with strong directional partial covalent bonding. Variations of \(\alpha \left( T \right)\) in the cubic BN, GaN, AlN and InN have exhibited features much like their \(C_{v } \left( T \right)^{\prime}{\text{s}}\) and revealed superior characteristics from the wurtzite III-N materials with intriguing industrial potentials for thermal management applications.

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The data that supports the findings in this study is available from the author upon reasonable request.

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Acknowledgements

The author (DNT) is thankful to Dr. Deanne Snavely, the Dean of the College of Natural Sciences and Mathematics (C-NSM) at Indiana University of Pennsylvania (IUP) for the travel support and to the IUP Graduate school for the award of an Innovation grant.

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  1. Department of Physics, University of North Florida, 1 UNF Drive, Jacksonville, FL, 32224-7699, USA

    Devki N. Talwar

  2. Department of Physics, Indiana University of Pennsylvania, 975 Oakland Avenue, 56 Weyandt Hall, Indiana, PA, 15705-1087, USA

    Devki N. Talwar

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Talwar, D.N. Pressure-dependent mode Grüneisen parameters and their impact on thermal expansion coefficient of zinc-blende InN. J Mater Sci 58, 8379–8397 (2023). https://doi.org/10.1007/s10853-023-08477-5

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