We have investigated two types of extended defects commonly found in AIN, GaN and InN films using density-functional techniques. First, basal-plane stacking faults have been studied for all three compounds. Stacking-fault energies were found to be largest in AIN and smallest in GaN consistent with density-functional results for their wurtzite/zinc-blende energy differences. In addition, the 4H and 6H structures were found to have lower energies than zinc blende for all three compounds. Second, we have investigated the electronic structure and formation energy for an edge dislocation in AIN. The full-core dislocation structure was found to have a filled electronic level approximately 0.55 eV above the valence-band edge and an empty level 1.4 eV below the conduction-band edge. An open-core structure was found to have filled and empty electronic levels closer to the middle of the energy gap. Formation energies for these two geometries suggest that the full-core structure would be expected to form in p-type material whereas both are expected in n-type material.

We have evaluated the optical gain of GaN/AlGaN quantum well structures with localized states, taking into account the Coulomb interaction. The localized states axe introduced in the well as quantum dot-like subband states. We have used the temperature Green's function formalism to treat the many-body effects and have found a new excitonic enhancement of the optical gain involved the localized states. This enhancement is stronger than the conventional Coulomb enhancement. It might play an important role to reduce the threshold carrier density.

The Monte Carlo technique is used to simulate electron transport in bulk, wurtzite phase AlxGa1−xN. A multi-valley analytical band model consisting of five spherical, non-parabolic conduction band valleys at the Γ, U, M, and K symmetry points of the Brillouin zone is matched to band structures of GaN and AlN. Parameters for the AlxGa1−xN alloy are obtained by linear interpolation. The Monte Carlo simulations are performed for ambient temperatures in the range of 300K to 600K. Scattering mechanisms taken into account include ionized impurity scattering and alloy scattering, in addition to deformation potential scattering (intra- and inter-valley), and polar optical phonon scattering. We present results for the electron steady-state drift velocity and the valley occupancy for electric fields up to 500 kV/cm. Low-field drift mobilities are extracted from the Monte Carlo calculations as functions of the electron concentration, of the ambient temperature, and of the alloy composition.

Using an ensemble Monte Carlo approach, ballistic transport and velocity overshoot effects are examined in InN and compared with those in GaN and GaAs. It is found that the peak overshoot velocity is in general greater than both GaN and GaAs. Furthermore, the velocity overshoot in InN occurs over distances in excess of 0.4 μm, which is comparable to GaAs but is significantly longer than the overshoot in GaN. These strong overshoot effects, combined with a high peak drift velocity, large low-field mobility, and large saturation drift velocity, should allow InN based field effect transistors to outperform their GaN and GaAs based counterparts.

In this paper, the electron escape time from an Al.25Ga.75N/GaN/Al.25Ga.75N quantum well system is calculated as a function of electric field. The calculation includes the piezoelectric field induced by the material system, the continuous density of states within a quantum well as a result of the applied electric field, the change in the group velocity and the proper partitioning of between the tunneling and thermionic emission currents. The calculation of the escape time is achieved by solving Schroedinger equation, through the logarithmic derivative of the wavefunctions, and Poisson's equation self-consistently.

The structural and electronic properties of the GaN/Al interface are determined from first principles local density full potential linearized augmented plane wave (FLAPW) calculations. The charge distribution of the gap states as a function of the distance from the interface shows that the gap states induced into the semiconductor by the presence of Al are strongly localized in the junction region. Furthermore, we find that Al does not provide good ohmic contacts on the clean nitrides considered, in contrast with experimental results on chemically treated GaN, but in agreement with recent measurements on the clean surface[1]. We also study some auxiliary systems (all grown on a GaN substrate), i.e. the Al/AlN interface, the GaN/AlN heterojunction and the GaN/Al with an AlN intralayer (GaN-AlN/Al). The transitivity rule for the GaN/Al, AlN/Al and GaN/AlN interfaces is fairly well satisfied and small differences must be ascribed to differences in the interface morphology. Finally, we find that the AIN intralayer does not significantly affect the p-type Schottky barrier height of the GaN/Al interface.

We present binding energy calculations for Mg, Zn, and C substitutional shallow acceptors in GaN and AIN for both, wurtzite (WZ) and zincblende (ZB) crystal phases. The calculations are performed within the effective mass theory through the 6 × 6 Rashba-Sheka-Pikus and the Luttinger- Kohn matrix Hamiltonians for WZ and ZB bulk crystals, respectively. An analytic representation for the pseudopotential is used to introduce the nature of the impurity atom. The energy shift due to polaron effects is also considered in this approach. The estimated ionization energies are in good agreement with those reported experimentally and those reported theoretically employing other methods. We find that the binding energies for ZB GaN acceptors are shallower than the corresponding impurities in the WZ crystalline phase. The binding energy dependence upon the crystal field splitting in the WZ compounds is analyzed.

We determine the velocity-field characteristic of wurtzite indium nitride using an ensemble Monte Carlo approach. It is found that indium nitride exhibits an extremely high room temperature peak drift velocity, 4.2 × 107 cm/s, at a doping concentration of 1 × 1017 cm−3. This exceeds that of gallium nitride, 2.9 × 107 cm/s, by approximately 40 %. For our nominal parameter selections, the saturation drift velocity of indium nitride is found to be 1.8 × 107 cm/s. The device performance of this material, as characterized by the cut-off frequency, is found to superior to that of gallium nitride, gallium arsenide, and silicon.

We calculated for the first time the interband radiative recombination rate R in the wide-gap semiconductors GaN, InN and AIN crystallizing in the hexagonal wurtzite structure, and in ternary InxGayAl1−x−yN alloys including also binary solid solutions GaxAl1−xN, InxAl1−xN and GaxIn1−xN. All our calculations were based on experimental data on energy band structures and optical absorption spectra of the nitride materials. The radiative recombination coefficient B defined according to the equation R = B np, n and p being the carrier densities, is higher in InN and lower in GaN, taking intermediate values in AlN. For example, B=(2.7, 0.4 and 0.15) × 10−10cm3/s for InN, AIN and GaN, correspondingly. The carrier lifetime in GaN equals 60ns at 300K and n=1 × 1017cm−3. The radiative recombination coefficient increases with the concentration of indium nitride in the ternary alloys.

Second harmonic generation coefficients were calculated from first-principles for wurtzite GaN, AlN and the (0001) superlattices (SL) (GaN)n,(AlN)n for n = 2, 4. The effects of the LDA gap underestimate are discussed. The SLs are found to have a strongly reduced static SHG response. The frequency dependent SHG coefficients are found to be sensitive to the SL band structure and to differ significantly form a superposition of the bulk components, indicating a strong intermixing of the bands.

The temperature dependence of the thermal expansion and the bulk modulus are critical for predicting the residual stress distribution in epitaxial films and provides information relevant for interatomic potentials and equations of state. The thermal expansions of aluminum nitride (AIN) and gallium nitride (GaN) are calculated with two models that employ the limited elastic and lattice parameter data. These semiempirical models allow prediction of the thermal expansions to higher temperatures. Calculated results are compared with experimental data.

We have performed first-principles total energy calculations to obtain various physical parameters for both zinc-blende and wurtzite BN, AIN, and GaN. The calculation has been done within the local density approximation to the density functional theory together with plane wave expansion and norm-conserving pseudopotentials. Constant-pressure first-principles molecular dynamics method has been used to relax the unit cell shape and the atomic geometry. In calculating the elastic constants and the deformation potentials, the internal displacement of atoms in the strained crystal is simulated by moving atoms with first-principles molecular dynamics method. The optical phonon frequencies at the Brillouin zone center except for LO phonons are calculated within harmonic approximation by calculating the forces acting on atoms which are displaced from equilibrium positions according to the symmetry of each mode.

Recent Raman experiments show that strain in GaN layers grown on the c-plane of sapphire is low at the surface, increases with depth, and is maximum at the interface. We show that this stress distribution can be attributed to the presence of a large number of threading dislocations. GaN photonic devices work in spite of large density of dislocations present in the GaN epilayers. We describe a model which shows that the effect of saturation of traps in the dislocations with increasing number of injected carriers can explain the high performance of the GaN devices containing the dislocations.

A 1-MeV-electron-irradiation (EI) induced trap at Ec-0.18 eV is found in n-type GaN by deep level transient spectroscopy (DLTS) measurements on Schottky barrier diodes, fabricated on both metal-organic-chemical-vapor-deposition and hydride-vapor-phase-epitaxy material grown on sapphire. The 300-K carrier concentrations of the two materials are 2.3 × 1016 cm−3 and 1.3 × 1017 cm−3, respectively. Up to an irradiation dose of 1 × 1015 cm−2, the electron concentrations and pre-existing traps in the GaN layers are not significantly affected, while the EI-induced trap is produced at a rate of at least 0.2 cm−1. The DLTS peaks in the two materials are shifted slightly, possibly due to electric-field effects. Comparison with theory suggests that the defect is most likely associated with the N vacancy or Ga interstitial.

Deep defect levels and the optical as well as thermal transitions of carriers from the levels into the corresponding bands were analyzed using Thermal and Optical Admittance Spectroscopy. High resistivity GaN-layers grown by MBE and heterostructures consisting of n-type GaN-layers grown with Low Pressure Chemical Vapor Deposition on 6H-SiC substrates are investigated. In the MBE-grown GaN layers we determine deep electron traps with thermal activation energies of EA=(0.45±0.04)eV and EA=(0.65±0.03)eV. Furthermore, three different kinds of optical transitions were distinguished by Optical Admittance Spectroscopy: near band gap transitions including the transition between the valence band and a shallow donor 50meV below the conduction band, a peak at 2.1eV associated with the yellow photoluminescence band and various deep level-band transitions in the infrared region.

The high sensitivity of the TAS to interface defect states was used to investigate GaN/SiC heterostructures. We found an interface defect state at 70 … 90meV. Furthermore, one level was obtained originating from the epitaxial GaN-layer having an activation energy of 63±3meV. A defect distribution was identified in the p-type SiC-substrate with activation energies between 160meV and 180meV.

Valence band modification by uniaxial stress in GaN is investigated by reflectance spectroscopy. It is observed that the energy separation between the A and B valence bands increases with the applied uniaxial stress in the c-plane. Changes of the wavefunctions by the stress are also investigated by the polarization characteristics of the reflectance spectra. The experimental results are analyzed on the basis of k•p theory, and deformation potential D5 is experimentally determined as -3.3 eV. It is indicated that the uniaxial strain effect could be utilized for improving GaN-based laser performance.

The results of extensive theoretical studies of the properties of interfaces and surfaces of the wide-gap III-V nitride semiconductors are reviewed. The phenomena that we have investigated include band offsets and transport properties in nitride-based devices, surface reconstruction energetics and adsorbate-substrate interactions. In the modelling of realistic blue-laser multiquantum well structures such as In0.2Ga0.8N/In1−xGaxN (x > 0.8) superlattices, pyro- and piezo-electric effects are found to be strong enough to reduce the interband recombination rate and limit the efficiency of an actual device. We have also studied the influence of growth conditions and surface polarity upon the morphology of (0001) GaN surfaces, which are the primary growth faces. The charge transfer between the Ga and N atoms in GaN and the very large electronegativity of nitrogen are found to play decisive roles in determining the stable reconstructions. The behavior of Mg at the Ga-terminated (0001) surface has also been investigated. We find that Mg in the Gasubstitutional site is preferred to adatom sites on the surface. Further, our results suggest that Mg prefers to segregate to the surface.

We have studied native point defects in AlN and InN using density-functional calculations employing both the local-density and generalized gradient approximations for the exchange-correlation functional. For both materials we find that the nitrogen vacancy acts as a compensating center in p-type material. For AIN in the zinc-blende structure, the aluminum interstitial has an equally low formation energy as the nitrogen vacancy. For n-type material the aluminum vacancy is the dominant compensating center in AlN. For n-type InN, all defect formation energies are high.

We have investigated the structural trends of the band offsets in GaN/AlN and AlN/SiC heterojunctions using the ab initio pseudopotential method. In the zincblende GaN/AlN (100), (110), and (111) heterojunctions, the band offsets are relatively insensitive to interface orientation. Bulk strain effects, however, can modify the offset by as much as 0.4 eV in coherently strained AlN/GaN and GaN/AlN (100) junctions. The band alignment in the heterovalent AlN/SiC (110) and (111) heterojunctions depends on the geometry and stoichiometry of the interface. Valence band offsets as high as 2.5 eV are obtained for neutral AlN/SiC(11) junctions with a mixed Al/Si interface layer and as low as 1.3 eV with a mixed N/C layer. Atomic relaxation plays a major role in determining the offset. The change from zincblende (111) to wurtzite (0001) crystal structure in GaN/AlN and AlN/SiC heterojunctions selectively affects the conduction band offset, and has only a minor influence on the valence discontinuity.

We present a first-principles study of heteroepitaxial interfaces between GaN and both cubic as well as wurtzite AlN substrates oriented along main cubic or hexagonal directions and of stacking fault interfaces between cubic and wurtzite GaN. Our calculations show that all studied heterostructures are of type I. Valence band offsets for GaN/AlN are nearly independent of the substrate orientation and of the order of 0.8 eV. The valence and conduction band offsets for a stacking fault interface are predicted to be 40 meV and 175 meV, respectively.