We present a comprehensive, up-to-date compilation of band parameters for the technologically important III–V zinc blende and wurtzite compound semiconductors: GaAs, GaSb, GaP, GaN, AlAs, AlSb, AlP, AlN, InAs, InSb, InP, and InN, along with their ternary and quaternary alloys. Based on a review of the existing literature, complete and consistent parameter sets are given for all materials. Emphasizing the quantities required for band structure calculations, we tabulate the direct and indirect energy gaps, spin-orbit, and crystal-field splittings, alloy bowing parameters, effective masses for electrons, heavy, light, and split-off holes, Luttinger parameters, interband momentum matrix elements, and deformation potentials, including temperature and alloy-composition dependences where available. Heterostructure band offsets are also given, on an absolute scale that allows any material to be aligned relative to any other.

Band parameters for III–V compound semiconductors and their alloys

Carrier concentration profiles of two-dimensional electron gases are investigated in wurtzite, Ga-face AlxGa1−xN/GaN/AlxGa1−xN and N-face GaN/AlxGa1−xN/GaN heterostructures used for the fabrication of field effect transistors. Analysis of the measured electron distributions in heterostructures with AlGaN barrier layers of different Al concentrations (0.15<x<0.5) and thickness between 20 and 65 nm demonstrate the important role of spontaneous and piezoelectric polarization on the carrier confinement at GaN/AlGaN and AlGaN/GaN interfaces. Characterization of the electrical properties of nominally undoped transistor structures reveals the presence of high sheet carrier concentrations, increasing from 6×1012 to 2×1013 cm−2 in the GaN channel with increasing Al-concentration from x=0.15 to 0.31. The observed high sheet carrier concentrations and strong confinement at specific interfaces of the N- and Ga-face pseudomorphic grown heterostructures can be explained as a consequence of interface charges induced by ...

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Two-dimensional electron gases induced by spontaneous and piezoelectric polarization charges in N- and Ga-face AlGaN/GaN heterostructures

We present a comprehensive and up-to-date compilation of band parameters for all of the nitrogen-containing III–V semiconductors that have been investigated to date. The two main classes are: (1) “conventional” nitrides (wurtzite and zinc-blende GaN, InN, and AlN, along with their alloys) and (2) “dilute” nitrides (zinc-blende ternaries and quaternaries in which a relatively small fraction of N is added to a host III–V material, e.g., GaAsN and GaInAsN). As in our more general review of III–V semiconductor band parameters [I. Vurgaftman et al., J. Appl. Phys. 89, 5815 (2001)], complete and consistent parameter sets are recommended on the basis of a thorough and critical review of the existing literature. We tabulate the direct and indirect energy gaps, spin-orbit and crystal-field splittings, alloy bowing parameters, electron and hole effective masses, deformation potentials, elastic constants, piezoelectric and spontaneous polarization coefficients, as well as heterostructure band offsets. Temperature an...

Band parameters for nitrogen-containing semiconductors

Modeling hardness of polycrystalline materials and bulk metallic glasses

Two dimensional electron gases in Al x Ga 12x N/GaN based heterostructures, suitable for high electron mobility transistors, are induced by strong polarization effects. The sheet carrier concentration and the confinement of the two dimensional electron gases located close to the AlGaN/GaN interface are sensitive to a large number of different physical properties such as polarity, alloy composition, strain, thickness, and doping of the AlGaN barrier. We have investigated these physical properties for undoped and silicon doped transistor structures by a combination of high resolution x-ray diffraction, atomic force microscopy, Hall effect, and capacitance‐voltage profiling measurements. The polarization induced sheet charge bound at the AlGaN/GaN interfaces was calculated from different sets of piezoelectric constants available in the literature. The sheet carrier concentration induced by polarization charges was determined

Two dimensional electron gases induced by spontaneous and piezoelectric polarization in undoped and doped AlGaN/GaN heterostructures

We have carried out first-principles total energy calculations to investigate electronic and elastic properties of both zinc-blende and wurtzite BN, AlN, and GaN. We have calculated lattice parameters, elastic constants, deformation potential constants, phonon frequencies at Γ point, Born effective charges, and piezoelectric constants. Lattice parameters are fully relaxed by using the first-principles molecular dynamics method with variable cell shape. The internal strain in a strained crystal is also relaxed by the first-principles molecular dynamics method. The internal strain influences the elastic constants, the deformation potential constants, and the piezoelectric constants effectively. We have calculated the wurtzite deformation potential constants D1–D5 considering the internal strain correction. The piezoelectric constants of wurtzite and also zinc-blende crystals have been calculated using the Berry phase approach and we have found from first principles that those of BN have an inverse sign in c...

First-principles study on electronic and elastic properties of BN, AlN, and GaN

We have measured polarized Raman spectra in a 2.0 mu m GaN epitaxial layer of high quality, grown on a sapphire substrate. All symmetry-allowed optical phonons in GaN have been assigned as follows: A1(LO), 735 cm-1; A1(TO), 533 cm-1; E1(LO), 743 cm-1; E1(TO), 561 cm-1; E2, 144 and 569 cm-1. Using the Lyddane-Sachs-Teller relation, the static dielectric constants of GaN for the ordinary and extraordinary directions have been estimated as epsilon perpendicular to 0=9.28 and E/sub //0/=10.1. We have also observed quasi-LO phonons in GaN. A brief discussion on these will be given.

https://iopscience.iop.org/article/10.1088/0953-8984/7/10/002/pdf

Polarized Raman spectra in GaN

High-resolution Brillouin scattering measurements on a high-quality wurtzite gallium nitride (GaN) single crystal were carried out and elastic stiffness constants were determined. A comparison is given with the results of a recently reported model for calculation of the elastic constants of III-V semiconductors based on the modified version of Keyes's relations. A good agreement is found between the experimental and theoretical elastic constants for GaN.

https://iopscience.iop.org/article/10.1088/0953-8984/9/1/025/pdf

Brillouin scattering study of gallium nitride: elastic stiffness constants

High-resolution reflectance and emission spectra have been measured for high-quality free-standing GaN nearly free from residual strains and impurities. They have been analyzed based on a model exciton-polariton picture in which free A, B, and C excitons couple simultaneously to an electromagnetic wave, where the effective-mass anisotropy and the optical anisotropy are taken into account. Taking account of the free-exciton damping, we have calculated not only the dispersion relations but also the energy dependence of the imaginary part of the wave vectors for the excitonic polaritons. Furthermore, the lifetime of each polariton branch has been calculated combining the imaginary part of the polariton wave vectors and the group velocity obtained from the polariton dispersion relations. It is demonstrated that information on the polariton lifetime is indispensable for interpreting the emission spectra. A brief discussion will be given on obtained values for some physical parameters, including hole parameters.

Reflectance and emission spectra of excitonic polaritons in GaN

We have proposed new empirical relations between elastic constants and lattice constants for III - V compound semiconductors with the zincblende (ZB) structure by modifying Keyes' relation. The new relations show excellent agreement with available experimental data and give considerably better estimates than do the extended Huckel tight-binding method and the bond-orbital model. We have calculated the elastic constants for AlP, BAs, AlN, GaN and InN with the ZB structure using the relations. For III nitrides the elastic constants in the wurtzite phase have also been calculated combining the relations and Martin's formula. The values so obtained are reasonable but less reliable than those for the ZB phase.

http://iopscience.iop.org/article/10.1088/0953-8984/8/18/005/pdf

K. Suzuki

Papers

First-principles study on electronic and elastic properties of BN, AlN, and GaN

Polarized Raman spectra in GaN

Brillouin scattering study of gallium nitride: elastic stiffness constants

Reflectance and emission spectra of excitonic polaritons in GaN

Elastic constants of III-V compound semiconductors : modification of Keyes' relation