Effect of high temperature treatments on defect centers and impurities in hydrothermally grown ZnO

Deep level transient spectroscopy (DLTS) has been employed to study electron traps in hydrothermally grown n-type ZnO samples after thermal treatments up to 1500 °C. Schottky barrier contacts were formed by e-beam evaporation of Pd, followed by DLTS and secondary ion mass spectrometry (SIMS) measurements in order to investigate possible correlations between electron traps in the upper part of the band gap and the concentration of the most prominent impurities. The DLTS results show three different levels having energy positions of , , and (E_c denotes the conduction band edge). The SIMS results showed that the most pronounced impurities were Li, Al, Si, Mg, Fe, Mn, and Ni with concentrations up to . A decrease in the level is observed after temperature treatments above 1300 °C, and in the same temperature range the Li concentration drops from ∼10¹⁷ to . However, based on absolute concentration values an association between Li and the level can be ruled out. In contrast, the level, which is not stable above 1300 °C, may be associated with Li but further experimental data are needed to substantiate this assignment. The level occurred in selected samples and is presumably impurity-related but no correlation was found with the main impurities detected by SIMS. Except for Li, the concentration of all the impurities remained essentially constant as a function of heat treatment temperature.     

First-principles study on the formation energies of intrinsic defects in LiNbO3

First-principles plane-wave ultrasoft pseudopotential method within local density approach (LDA) has been used to study three possible vacancy-defect models for non-stoichiometric lithium niobate (LiNbO₃): (1) the oxygen-vacancy model , (2) the niobium-vacancy model , and (3) the lithium-vacancy model . The corresponding formation energies are obtained via energy minimization of a supercell. In Nb-rich environment, the calculated defect formation energies, both under oxidation and reduction conditions, show little effect on the intrinsic defect structures. We find that the lithium vacancy model has the most stable configuration in the non-stoichiometric lithium niobate crystals. Our calculations also show that the formation of any type of neutral defects and Frenkel pairs in a Nb-rich environment is difficult.     

Problems with power content beam parameter product

The M² beam propagation factor is widely used to characterize the quality of laser radiation and its propagation. When M² is defined by the second-moments, M² ? 1 holds in the paraxial approach. For many applications it is more convenient to use the power content values (normally η = 86.5%), also proposed by ISO. For the corresponding power content factor, it is often assumed that also holds. We have demonstrated previously that for a superposition of two coherent Gauss-Laguerre modes with radial symmetry, the 86.5% value of [6]. In recent years, has also been presented experimentally for a superposition of axially shifted Gaussian beams [7]. The problems with power content for axial superposition of Gaussian beams are discussed. In this paper it is shown that the 86.5% power content value can not be smaller than one for a coherent superposition of axially shifted Gaussian beams with radial symmetry presented in Ref. [7]. A superposition of two Gaussian beams with different waists and without shift is also discussed, and the corresponding of such beam can be smaller than one, depending strongly on the power content value η. For low power content values η and a large (or very small) ratio of the two different waists approaches zero. These investigations demonstrate that is not a suitable parameter to characterize laser radiation.     

First CRDS-measurements of water vapour continuum in the 940 nm absorption band

Measurements of near-infrared water vapour continuum using continuous wave cavity ring down spectroscopy (cw-CRDS) have been performed at around 10611.6 and . The continuum absorption coefficients for N₂-broadening have been determined to be and at , and and at , respectively.These results represent the first near-IR continuum laboratory data determined within the complex spectral environment in the 940 nm water vapour band and are in reasonable agreement with simulations using the semiempirical CKD formulation.     

Rotational spectrum of HCBr produced by 193-nm laser photolysis of bromoform

The pure rotational spectrum of bromomethylene (HCBr) was studied by kinetic microwave spectroscopy between 420 and 472 GHz. The HCBr radical was produced by 193-nm ArF laser photolysis of bromoform (CHBr₃). More than 130 rotational transitions for both and species in the ground vibrational state were measured involving 1?J?33 and 0?K_a?5. The spectra were well described by an S-reduced Watson Hamiltonian in the I^r representation including the nuclear quadrupole and spin-rotation hyperfine terms. Rotational, centrifugal distortion, nuclear quadrupole and spin-rotation coupling constants were derived for both and species in the ground vibrational state.     

MRCI studies on the electronic structure of AlN and AlN, and the electron affinity of AlN

Using multireference configuration-interaction methods and double to triple-zeta basis sets with semidiffuse and polarization functions, potential energies and spectroscopic constants for low-lying doublet, and quartet states of AlN⁻ were calculated. has R_e=3.280 bohr and . lies 0.17 eV above the ground state. Using an estimated electron affinity of 2.1 eV for AlN, four states of AlN⁻ are found to be stable, namely , , , and . Comparisons with the isovalent anions BN⁻ (three stable states) and AlP⁻ (seven stable states) are made. Photo-detachment of an electron from the state of AlN⁻ can lead to an accurate determination of the energy difference between the two close-lying lowest states of AlN, and , predicted here to be 0.09 eV apart.     

First-principles study of arsenic impurity clusters in molecular beam epitaxy (MBE) grown HgCdTe

The understanding of the microstructures of the arsenic tetramer , dimer , and singlet of HgCdTe is important to explain the high electrical compensation of molecular beam epitaxy (MBE) samples and the conversion to p-type behavior. The stable configurations were obtained from the first-principles calculations for the arsenic cluster defects [ (n=1, 2, and 4)] in as-grown HgCdTe. According to the defect formation energies calculated under Te-rich conditions, the most probable configurations of , , and have been established. For the optimized and the energy is favorable to combine in a nearest neighboring mercury vacancy , and the corresponding configurations can be used to explain the self-compensated n-type characteristics in as-grown materials. is likely to be more abundant than in as-grown materials, but arsenic atoms are more strongly bounded in than in , thus more substantial activation energy is needed for than that for . The atomic relaxations as well as the structural stability of the arsenic defects have also been investigated.     

Near-infrared diode laser spectroscopy of the HCSi radical

The , , and band spectra of HCSi radical were investigated by means of near-infrared diode laser spectroscopy to determine precise molecular constants for the and states. The detailed analysis of the rotationally resolved band spectra, studied for the first time in the present investigation, leads to the precise determination of molecular constants for the state associated with the Renner-Teller interaction. We obtained −0.15126663(53) and 495.00698(30) cm⁻¹ as the Renner-Teller parameter ε and the bending vibrational frequency ω₂, respectively. Based on the molecular constants for the and states, the rotational levels of the state were analyzed to obtain molecular constants and information on upper state perturbations. Using the available spectroscopic data, valence force fields for both the and states were estimated to aid in understanding the vibrational energy levels of the HCSi radical.     

Ge adsorption on SiC(0 0 0 1): An ab initio study

In this work we have performed an ab initio total energy investigation of the Ge adsorption process on the Si-terminated SiC(0 0 0 1)- and (3 × 3) surfaces. We find that Ge adatoms lying on the topmost sites of the and (3 × 3) surfaces represent the energetically more stable configurations at the initial stage of the Ge adsorption on the SiC(0 0 0 1) surface. The Si → Ge substitutional adsorption processes have been examined as a function of the Si and Ge chemical potentials. Increasing the Ge coverage, we verify that the formation of Ge wetting layer on the surface, and Ge nanocluster on the (3 × 3) surface are the energetically more stable configurations, in accordance with recent experimental findings.     

Synthesis of new La nitrides at high pressure and temperature

We have succeeded in synthesizing two new lanthanum nitrides in a supercritical nitrogen fluid at high pressure (about 30 GPa) and high temperature (about 2000 K), using a diamond anvil cell and a YAG laser heating system. These nitrides were found to be stable down to 5 GPa and ∼300 K in a nitrogen atmosphere. One of the new lanthanum nitrides is a cubic P lattice-type phase, which is a main phase synthesized nitride. The calculated lattice parameter is at 5 GPa, 300 K. The other nitride is of a trigonal P lattice-type. The calculated lattice parameters are and at 5 GPa, 300 K. The most likely phase of the former new La nitride is , the structure of which may be similar to the   Mn₂O₃-type (Ia80). The phase of the latter nitride is , the structure of which is the same as the   La₂O₃-type (hP5).     

Reverse Monte Carlo simulations and Raman scattering of an amorphous GeSe4 alloy produced by mechanical alloying

The short and intermediate range order of an amorphous GeSe₄ alloy produced by Mechanical Alloying were studied by Reverse Monte Carlo simulations of its X-ray total structure factor and Raman scattering. The simulations were used to compute the , and partial distribution functions and the , and partial structure factors. We calculated the coordination numbers and interatomic distances for the first and second neighbors. The data obtained indicate that the structure of the alloy has important differences when compared to alloys prepared by other techniques. There are a high number of Se-Se pairs in the first shell, and some of the tetrahedral units formed seemed to be connected by Se-Se bridges.