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

• Published in: Journal of materials science Vol. 58; no. 20; pp. 8379 - 8397
• Main Author: Talwar, Devki N.
• Format: Journal Article
• Language: English
• Published: New York Springer US 01.05.2023; Springer; Springer Nature B.V
• Subjects: Aluminum compounds; Aluminum nitride; Bonding strength; Characterization and Evaluation of Materials; Chemistry and Materials Science; Circuits; Classical Mechanics; Computation & Theory; Crystallography and Scattering Methods; Debye temperature; Electronic circuits; First principles; Gallium nitrides; Group III-V semiconductors; Gruneisen parameter; Indium nitride; Liquors; Low temperature; Materials Science; Molecular beam epitaxy; Phase transitions; Polymer Sciences; Pressure dependence; Semiconductors; Simulation; Solid Mechanics; Temperature; Thermal expansion; Thermal management; Thermal properties; Wurtzite; Zincblende
• ISSN: 0022-2461; 1573-4803
• DOI: 10.1007/s10853-023-08477-5

In the zinc-blende (zb) III-Ns (BN, GaN, AlN and InN), accurate knowledge of the phonon dispersions [ ω j q → ] and thermodynamical characteristics [e.g., Debye temperature Θ D T , 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 ω j q → , Θ D T and C v T 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) α T 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 γ TA X , L modes with strong directional partial covalent bonding. Variations of α T in the cubic BN, GaN, AlN and InN have exhibited features much like their C v T ′ s and revealed superior characteristics from the wurtzite III-N materials with intriguing industrial potentials for thermal management applications.