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

First-principles calculations have evolved from mere aids in explaining and supporting experiments to powerful tools for predicting new materials and their properties. In the first part of this review we describe the state-of-the-art computational methodology for calculating the structure and energetics of point defects and impurities in semiconductors. We will pay particular attention to computational aspects which are unique to defects or impurities, such as how to deal with charge states and how to describe and interpret transition levels. In the second part of the review we will illustrate these capabilities with examples for defects and impurities in nitride semiconductors. Point defects have traditionally been considered to play a major role in wide-band-gap semiconductors, and first-principles calculations have been particularly helpful in elucidating the issues. Specifically, calculations have shown that the unintentional n-type conductivity that has often been observed in as-grown GaN cannot be a...

First-principles calculations for defects and impurities: Applications to III-nitrides

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

Gallium nitride (GaN) and its allied binaries InN and AIN as well as their ternary compounds have gained an unprecedented attention due to their wide-ranging applications encompassing green, blue, violet, and ultraviolet (UV) emitters and detectors (in photon ranges inaccessible by other semiconductors) and high-power amplifiers. However, even the best of the three binaries, GaN, contains many structural and point defects caused to a large extent by lattice and stacking mismatch with substrates. These defects notably affect the electrical and optical properties of the host material and can seriously degrade the performance and reliability of devices made based on these nitride semiconductors. Even though GaN broke the long-standing paradigm that high density of dislocations precludes acceptable device performance, point defects have taken the center stage as they exacerbate efforts to increase the efficiency of emitters, increase laser operation lifetime, and lead to anomalies in electronic devices. The p...

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Luminescence properties of defects in GaN

The role of extended and point defects, and key impurities such as C, O, and H, on the electrical and optical properties of GaN is reviewed. Recent progress in the development of high reliability contacts, thermal processing, dry and wet etching techniques, implantation doping and isolation, and gate insulator technology is detailed. Finally, the performance of GaN-based electronic and photonic devices such as field effect transistors, UV detectors, laser diodes, and light-emitting diodes is covered, along with the influence of process-induced or grown-in defects and impurities on the device physics.

Gan : processing, defects, and devices

Observation of Native Ga Vacancies in GaN by Positron Annihilation

A dramatic increase of the conduction band electron mass in a nitrogen-containing III–V alloy is reported. The mass is found to be strongly dependent on the nitrogen content and the electron concentration with a value as large as 0.4m0 in In0.08Ga0.92As0.967N0.033 with 6×1019 cm−3 free electrons. This mass is more than five times larger than the electron effective mass in GaAs and comparable to typical heavy hole masses in III–V compounds. The results provide a critical test and fully confirm the predictions of the recently proposed band anticrossing model of the electronic structure of the III–N–V alloys.

Large, nitrogen-induced increase of the electron effective mass in InyGa1−yNxAs1−x

We investigated the pressure behavior of yellow luminescence in bulk crystals and epitaxial layers of GaN. This photoluminescence band exhibits a blueshift of 30±2 meV/GPa for pressures up to about 20 GPa. For higher pressure we observe the saturation of the position of this luminescence. Both effects are consistent with the mechanism of yellow luminescence caused by electron recombination between the shallow donor (or conduction band) and a deep gap state of donor or acceptor character.

Mechanism of yellow luminescence in GaN

We report a cross‐correlated investigation, performed by means of Raman scattering and infrared spectroscopy, of coupled LO phonon‐plasmon modes in bulk GaN. Using different samples with different (high) residual concentrations of free carriers, we find that the high‐energy Raman mode follows closely the plasma frequency resolved from the infrared data. On the opposite, the low‐frequency modes appears down shifted, with respect to the standard TO phonon frequency, by about 11 cm−1. Both findings agree satisfactorily with predictions of the linear response theory for undamped phonon‐plasmon modes and establish Raman scattering as a powerful and nondestructive tool to investigate the residual doping level of GaN up to about 1020 cm−3 .

Investigation of longitudinal‐optical phonon‐plasmon coupled modes in highly conducting bulk GaN

We performed optical‐absorption studies of the energy gap in various GaN samples in the temperature range from 10 up to 600 K. We investigated both bulk single crystals of GaN and an epitaxial layer grown on a sapphire substrate. The observed positions of the absorption edge vary for different samples of GaN (from 3.45 to 3.6 eV at T=20 K). We attribute this effect to different free‐electron concentrations (Burstein–Moss effect) characterizing the employed samples. For the sample for which the Burstein shift is zero (low free‐electron concentration) we could deduce the value of the energy gap as equal to 3.427 eV at 20 K. Samples with a different free‐electron concentration exhibit differences in the temperature dependence of the absorption edge. We explain the origin of these differences by the temperature dependence of the Burstein–Moss effect.

Tadeusz Suski

Papers

Observation of Native Ga Vacancies in GaN by Positron Annihilation

Large, nitrogen-induced increase of the electron effective mass in InyGa1−yNxAs1−x

Mechanism of yellow luminescence in GaN

Investigation of longitudinal‐optical phonon‐plasmon coupled modes in highly conducting bulk GaN

Temperature dependence of the energy gap in GaN bulk single crystals and epitaxial layer