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

Industries such as the automotive, aerospace or military, as well as environmental and biological research have promoted the development of ultraviolet (UV) photodetectors capable of operating at high temperatures and in hostile environments. UV-enhanced Si photodiodes are hence giving way to a new generation of UV detectors fabricated from wide-bandgap semiconductors, such as SiC, diamond, III-nitrides, ZnS, ZnO, or ZnSe. This paper provides a general review of latest progresses in wide-bandgap semiconductor photodetectors.

https://iopscience.iop.org/article/10.1088/0268-1242/18/4/201/pdf

Wide-bandgap semiconductor ultraviolet photodetectors

The strain in GaN epitaxial layers grown on silicon (111) substrates by metalorganic vapor phase epitaxy has been investigated. The insertion of AlN/GaN superlattices was found to decrease the stress sufficiently for avoiding crack formation in an overgrown thick (2.5 μm) GaN layer. X-ray diffraction and photoluminescence measurements are used to determine the effect of these AlN/GaN superlattices on the strain in the subsequent GaN layers. A reduction of threading dislocation density is also observed by transmission electron microscopy and atomic force microscopy when such superlattices are used. Strong band edge photoluminescence of GaN on Si(111) was observed with a full width at half maximum of the bound exciton line as low as 6 meV at 10 K. The 500 arcsec linewidth on the (002) x-ray rocking curve also attests the high crystalline quality of GaN on Si (111), when using these AlN/GaN superlattices.

Stress control in GaN grown on silicon (111) by metalorganic vapor phase epitaxy

A transmission electron microscopy study of structural defects induced by the introduction of Mg during the growth of metalorganic vapor phase epitaxy GaN is presented. These defects are assumed to be pyramidal inversion domains with an hexagonal base and {1123} inclined facets. The tip of the pyramids is always pointing toward the [0001] direction, i.e., in a Ga-terminated film, toward the substrate and in a N-terminated film, toward the surface. A chemical quantitative analysis shows that these pyramidal defects are Mg rich. They are present in all the studied films, independent of the doping level.

Pyramidal defects in metalorganic vapor phase epitaxial Mg doped GaN

Several deuteration experiments on crystalline silicon have been performed for various shallow dopant impurities (B and Al for p-type silicon; P and As for n-type silicon) and for different temperatures and times of plasma exposure. Deuterium diffusion depth profiles obtained by secondary-ion mass spectroscopy (SIMS) were simulated with an improved version of a previously reported model. A careful analysis of the SIMS data has allowed the reduction of the number of fit parameters, by excluding the ${\mathrm{H}}_{2}$-molecule formation and by a rough estimate of the neutral-deuterium diffusion coefficient and of the surface concentration of neutral deuterium. The diffusion coefficients and related activation energies of the hydrogen species ${\mathrm{H}}^{0}$, ${\mathrm{H}}^{\mathrm{\ensuremath{-}}}$, and ${\mathrm{H}}^{+}$ were determined, leading to a stated ranking of the mobilities in the order ${\mathrm{H}}^{0}$${\mathrm{H}}^{\mathrm{\ensuremath{-}}}$${\mathrm{H}}^{+}$. The dissociation energies of BH, AlH, and PH complexes were also calculated and have allowed us to deduce the corresponding bonding energies of the complexes, which suggest a scaling of the complex stability in the order PHdepth profiles obtained by high-frequency capacitance-voltage measurements, combined with chemical etching, provided direct evidence of the rate of passivation of the shallow p-type-dopant impurities. The comparison between both couples of depth profiles (deuterium diffusion and carrier concentrations), in the case of p-type silicon, showed good agreement between the deactivation process of dopants and the corresponding depth penetration of deuterium.

Hydrogen diffusion and passivation processes in p - and n -type crystalline silicon

In this letter, we studied the effect of the high-temperature Si/N treatment of the nitridated sapphire surface followed by the deposition of a low-temperature GaN nucleation layer on the growth mode of GaN in low-pressure metalorganic vapor phase epitaxy. It was shown that the nucleation layer, initially flat and continuous, converts to wide isolated truncated hexagonal islands having {1–101} facet planes and a top (0001) plane, after heating up to 1150 °C. The coalescence of these GaN islands yields a reduction of the total number of extended defects from the 1010–1011 cm−2 range usually obtained down to the low 109 cm−2 range for the best samples.

The effect of the Si/N treatment of a nitridated sapphire surface on the growth mode of GaN in low-pressure metalorganic vapor phase epitaxy

A method is presented to achieve thick high quality crack-free AlGaN layers on GaN. This method uses jointly plastic relaxation and lateral growth. In a first step, plastic relaxation by cracking and misfit dislocation introduction is realized. Then the cracks are overgrown to obtain a smooth surface. By this reproducible technique, we grew smooth metal-organic chemical vapor deposition Al0.2Ga0.8N films with a threading dislocation density as low as 5×108 cm−2. This result is the best ever reported for crack-free AlGaN growth over a large area. The control of the complete plastic relaxation opens up perspectives for the realization of high performance devices. In order to explain the mechanisms involved in the full relaxation of the AlGaN/GaN heterostructure, we propose a relaxation scheme and discuss its different steps.

P. de Mierry

Papers

Stress control in GaN grown on silicon (111) by metalorganic vapor phase epitaxy

Pyramidal defects in metalorganic vapor phase epitaxial Mg doped GaN

Hydrogen diffusion and passivation processes in p - and n -type crystalline silicon

The effect of the Si/N treatment of a nitridated sapphire surface on the growth mode of GaN in low-pressure metalorganic vapor phase epitaxy

Growth of high quality crack-free AlGaN films on GaN templates using plastic relaxation through buried cracks