Effect of impurities on Raman and photoluminescence spectra of AlN bulk crystals

ABSTRACTRaman scattering and photoluminescence (PL) spectroscopy with sub-bandgap excitation has been applied to explore tracing of common impurities (in particular of oxygen) in AlN. Bulk AlN crystals grown by the high temperature sublimation method were studied. PL bands have been observed at around 375 nm and at 560–660 nm and have been attributed to oxygen and to nitrogen vacancy/aluminium excess defects, respectively. The 375 nm UV PL band was found to shift with oxygen concentration. Micro-Raman spectra of the bulk AlN samples were measured in different polarisations. Besides normal Raman modes of AlN the presence of additional vibrational modes was detected. The modes were discussed …

Effects of hydrostatic pressure on the thermoelectric properties of the ϵ-polytype of InSe, GaSe, and InGaSe2 semiconductor compounds: anab initiostudy

Temperature and Isotopic Mass Dependence of the Direct Band Gap in Semiconductors: LCAO Calculations

Effect of Pressure on Direct Optical Transitions of ?-InSe

We have investigated the effect of hydrostatic pressure on direct optical transitions of the layered semiconductor γ-InSe by photoreflectance (PR) spectroscopy (T = 300 K). In addition, electroreflectance (ER) measurements were performed at ambient pressure. Six structures are resolved in the ER spectra in the energy range from 1.1 to 3.6 eV. The pressure dependence of four of these structures was determined by PR spectroscopy for pressures up to 8 GPa. In order to assign the features observed above the fundamental gap we have carried out band structure calculations for InSe at ambient pressure using a full-potential linear augmented plane wave method. Based on calculated band gap deformati…

Optical studies of gap, hopping energies, and the Anderson-Hubbard parameter in the zigzag-chain compoundSrCuO2

We have investigated the electronic structure of the zig-zag ladder (chain) compound ${\mathrm{SrCuO}}_{2}$ combining polarized optical absorption, reflection, photoreflectance, and pseudo-dielectric-function measurements with the model calculations. These measurements yield an energy gap of 1.42 eV (1.77 eV) at 300 K along (perpendicular to) the Cu-O chains. We have found that the lowest-energy gap, the correlation gap, is temperature independent. The electronic structure of this oxide is calculated using both the local-spin-density approximation with gradient correction method and the tight-binding theory for the correlated electrons. The calculated density of electronic states for noncor…

Effect of pressure on the structural properties and electronic band structure of GaSe

The structural properties of GaSe have been investigated up to 38 GPa by monochromatic X-ray diffraction. The onset of the phase transition from the e-GaSe to a disordered NaCi-type structural motif is observed near 21 GPa. Using the experimentally determined lattice parameters of the layered e-phase as input, constrained ab-initio total energy calculations were performed in order to optimize the internal structural parameters at different pressures. The results obtained for the nearest-neighbor Ga-Se distance agree with those derived from recent EXAFS measurements. In addition, information is obtained on the changes of Ga-Ga and Se-Se bond lengths which were not accessible to a direct expe…

Electron–phonon effects on the direct band gap in semiconductors: LCAO calculations

Abstract Using a perturbative treatment of the electron–phonon interaction, we have studied the effect of phonons on the direct band gap of conventional semiconductors. Our calculations are performed in the framework of the tight-binding linear combination of atomic orbitals (LCAO) approach. Within this scheme we have calculated the temperature and isotopic mass dependence of the lowest direct band gap of several semiconductors with diamond and zincblende structure. Our results reproduce the overall trend of available experimental data for the band gap as a function of temperature, as well as give correctly the mass dependence of the band gap on isotopic. A calculation of conduction band in…

X-ray absorption near-edge structure of GaN with high Mn concentration grown on SiC.

By means of x-ray absorption near-edge structure (XANES) several Ga(1-x)Mn(x)N (0.03x0.09) layers have been analyzed. The Mn-doped GaN samples consisted of different epilayers grown by molecular beam epitaxy on [0001] SiC substrates. The low mismatch between GaN and SiC allows for a good quality and homogeneity of the material. The measurements were performed in fluorescence mode around both the Ga and Mn K edges. All samples studied present a similar Mn ionization state, very close to 2+, and tetrahedral coordination. In order to interpret the near-edge structure, we have performed ab initio calculations using the full potential linear augmented plane wave method as implemented in the Wien…

Electronic structure, lattice dynamics, and optical properties of a novel van der Waals semiconductor heterostructure: InGaSe2

There is a growing interest in the property dependence of transition metal dichalcogenides as a function of the number of layers and formation of heterostructures. Depending on the stacking, doping, edge effects, and interlayer distance, the properties can be modified, which opens the door to novel applications that require a detailed understanding of the atomic mechanisms responsible for those changes. In this work, we analyze the electronic properties and lattice dynamics of a heterostructure constructed by simultaneously stacking InSe layers and GaSe layers bounded by van der Waals forces. We have assumed the same space group of GaSe, $P\overline{6}m2$ as it becomes the lower energy conf…

Ab initio structural and electronic band-structure study of MgSe

We present a careful and detailed ab initio study of the crystal structure and electronic band structure of different crystalline phases of MgSe. Calculations were performed using the full-potential linear augmented plane wave method. To determine the crystal phase of the ground state of MgSe, we computed the total energy as a function of volume for the rock-salt, zinc-blende, wurtzite, and NiAs phases. From the optimized volume, and by using the Birch–Murnaghan equation of state the lattice parameters , the bulk moduli, and its first pressure derivative () for the different phases of MgSe were found. In our calculations, we have used the local density approach for the exchange–correlation …

Effect of pressure on structural properties and energy band gaps of γ-InSe

We have investigated theoretically the effect of hydrostatic pressure on interatomic bond lengths and energy band gaps of γ-InSe. Total energy calculations were performed using the linear augmented plane wave (LAPW) method, taking into account scalar relativistic corrections as well as spin-orbit coupling. Internal structural parameters were optimized for different pressures by adopting as input the unit cell parameters known from experiment. Our theoretical results for the nearest-neighbor In-Se bond length are in excellent agreement with a recent experimental determination from high-pressure EXAFS measurements. The covalent In-In bond is found to be more compressible than the partially io…

X-ray absorption near edge spectroscopy at the Mn K-edge in highly homogeneous GaMnN diluted magnetic semiconductors

We have studied by X-ray absorption spectroscopy the local environment of Mn in highly homogeneous Ga 1-x Mn x N (0.06 <x<0.14) thin epilayers grown by molecular beam epitaxy on [0001] SiC substrates. The measurements were performed in fluorescence mode around the Ga and Mn K-edges. In this report, we focus our attention to the X-ray absorption near edge spectroscopy (XANES) results. The comparison of the XANES spectra corresponding to the Ga and Mn edges indicates that Mn is substitutional to Ga in all samples studied. The XANES spectra measured at the Mn absorption edge shows in the near-edge region a double peak and a shoulder below the absorption edge and the main absorption peak after …