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

摘要

Abstract In the zinc-blende (zb) III-Ns (BN, GaN, AlN and InN), accurate knowledge of the phonon dispersions ωjq→documentclass12pt{minimal} usepackage{amsmath} usepackage{wasysym} usepackage{amsfonts} usepackage{amssymb} usepackage{amsbsy} usepackage{mathrsfs} usepackage{upgreek} setlength{oddsidemargin}{-69pt} begin{document}$$omega_{j} left( {vec{varvec{q}}} right) $$end{document} and thermodynamical characteristics e.g., Debye temperature ΘDTdocumentclass12pt{minimal} usepackage{amsmath} usepackage{wasysym} usepackage{amsfonts} usepackage{amssymb} usepackage{amsbsy} usepackage{mathrsfs} usepackage{upgreek} setlength{oddsidemargin}{-69pt} begin{document}$$Theta_{{text{D}}} left( T right)$$end{document}, specific heat Cv(Tdocumentclass12pt{minimal} usepackage{amsmath} usepackage{wasysym} usepackage{amsfonts} usepackage{amssymb} usepackage{amsbsy} usepackage{mathrsfs} usepackage{upgreek} setlength{oddsidemargin}{-69pt} begin{document}$$C_{v} (T$$end{document}) 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 ωjq→documentclass12pt{minimal} usepackage{amsmath} usepackage{wasysym} usepackage{amsfonts} usepackage{amssymb} usepackage{amsbsy} usepackage{mathrsfs} usepackage{upgreek} setlength{oddsidemargin}{-69pt} begin{document}$$omega_{j} left( {vec{user2{q}}} right)$$end{document}, ΘDTdocumentclass12pt{minimal} usepackage{amsmath} usepackage{wasysym} usepackage{amsfonts} usepackage{amssymb} usepackage{amsbsy} usepackage{mathrsfs} usepackage{upgreek} setlength{oddsidemargin}{-69pt} begin{document}$$Theta_{{text{D}}} left( T right) $$end{document} and CvTdocumentclass12pt{minimal} usepackage{amsmath} usepackage{wasysym} usepackage{amsfonts} usepackage{amssymb} usepackage{amsbsy} usepackage{mathrsfs} usepackage{upgreek} setlength{oddsidemargin}{-69pt} begin{document}$$C_{v } left( T right)$$end{document} 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) αTdocumentclass12pt{minimal} usepackage{amsmath} usepackage{wasysym} usepackage{amsfonts} usepackage{amssymb} usepackage{amsbsy} usepackage{mathrsfs} usepackage{upgreek} setlength{oddsidemargin}{-69pt} begin{document}$$alpha left( T right)$$end{document} 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 γTAX,Ldocumentclass12pt{minimal} usepackage{amsmath} usepackage{wasysym} usepackage{amsfonts} usepackage{amssymb} usepackage{amsbsy} usepackage{mathrsfs} usepackage{upgreek} setlength{oddsidemargin}{-69pt} begin{document}$$gamma_{{{text{TA}}left( {{text{X}},{text{ L}}} right)}}$$end{document} modes with strong directional partial covalent bonding. Variations of αTdocumentclass12pt{minimal} usepackage{amsmath} usepackage{wasysym} usepackage{amsfonts} usepackage{amssymb} usepackage{amsbsy} usepackage{mathrsfs} usepackage{upgreek} setlength{oddsidemargin}{-69pt} begin{document}$$alpha left( T right)$$end{document} in the cubic BN, GaN, AlN and InN have exhibited features much like their CvT′sdocumentclass12pt{minimal} usepackage{amsmath} usepackage{wasysym} usepackage{amsfonts} usepackage{amssymb} usepackage{amsbsy} usepackage{mathrsfs} usepackage{upgreek} setlength{oddsidemargin}{-69pt} begin{document}$$C_{v } left( T right)^{prime}{text{s}}$$end{document} and revealed superior characteristics from the wurtzite III-N materials with intriguing industrial potentials for therma