First-principles study on the electronic and optical properties of SnxGe1 − x

The electronic and optical properties of the direct band gap alloys Sn_xGe_1 − x (x = 0.000, 0.042, 0.083, 0.125, 0.167, and 0.208) have been studied by using the generalized gradient approximation in the framework of the density functional theory. The calculated lattice constants obey Vergard's law. The band structures show that the alloys have direct band gap and the band gaps can be tunable by Sn contents. The optical properties of the Sn_xGe_1 − x alloys with the physical quantities such as the complex dielectric function, the energy-loss function and the static dielectric constant, respectively, are shown to support the potential application of infrared devices in the future.     

Structural,electronic and optical properties of CdxZn1 − xS alloys from first-principles calculations

Structural, electronic and optical properties as well as structural phase transitions of ternary alloy Cd_xZn_1 − xS have been investigated using the first-principles calculations based on the density functional theory. We found that the crystal structure of Cd_xZn_1 − xS alloys transforms from wurtzite to zinc blende as Cd content of x=0.83$x=0.83$. Effect of Cd content on electronic structures of Cd_xZn_1 − xS alloys has been studied. The bandgaps of Cd_xZn_1 − xS alloys with wurtzite and zinc blende structures decrease with the increase of Cd content. Furthermore, dielectric constant and absorption coefficient also have been discussed in detail.     

AlN, GaN, AlxGa1 − xN nanotubes and GaN/AlxGa1 − xN nanotube heterojunctions

Semiconductor optoelectronic devices based on GaN and on InGaN or AlGaN alloys and superlattices can operate in a wide range of wavelengths, from far infrared to near ultraviolet region. The efficiency of these devices could be enhanced by shrinking the size and increasing the density of the semiconductor components. Nanostructured materials are natural candidates to fulfill these requirements. Here we use the density functional theory to study the electronic and structural properties of (10,0) GaN, AlN, Al_xGa_1 − xN nanotubes and GaN/Al_xGa_1 − xN heterojunctions, 0<x<1. The Al_xGa_1 − xN nanotubes exhibit direct band gaps for the whole range of Al compositions, with band gaps varying from 3.45 to 4.85 eV, and a negative band gap bowing coefficient of −0.14 eV. The GaN/Al_xGa_1 − xN nanotube heterojunctions show a type-I band alignment, with the valence band offsets showing a non-linear dependence with the Al content in the nanotube alloy. The results show the possibility of engineering the band gaps and band offsets of these III-nitrides nanotubes by alloying on the cation sites.     

Influence of Co doping content on its valence state in Zn1−xCoxO (0 ≤ x ≤ 0.15) thin films

Zn_1−xCo_xO (0 ≤ x ≤ 0.15) thin films grown on Si (1 0 0) substrates were prepared by a sol-gel technique. The effects of Co doped on the structural, optical properties and surface chemical valence states of the Zn_1−xCo_xO (0 ≤ x ≤ 0.15) films were investigated by X-ray diffraction (XRD), ultraviolet-visible spectrometer and X-ray photoelectron spectroscopy (XPS). XRD results show that the Zn_1−xCo_xO films retained a hexagonal crystal structure of ZnO with better c-axis preferred orientation compared to the undoped ZnO films. The optical absorption spectra suggest that the optical band-gap of the Zn_1−xCo_xO thin films varied from 3.26 to 2.79 eV with increasing Co content from x = 0 to x = 0.15. XPS studies show the possible oxidation states of Co in Zn_1−xCo_xO (0 ≤ x ≤ 0.05), Zn_0.90Co_0.10O and Zn_0.85Co_0.15O are CoO, Co₃O₄ and Co₂O₃, with an increase of Co content, respectively.     

Half-metallic antiferromagnetism in the ordered Cr1 − xCaxSb alloy from first-principles calculations

Compared to half-metallic ferromagnets, half-metallic antiferromagnets (precisely called half-metallic fully compensated ferrimagnets) are more promising candidates for spintronic applications since their zero magnetization leads to lower stray fields and thus tiny energy losses. Using the first-principles calculations, we have systematically investigated the electronic and magnetic properties of the ordered Cr_1 − xCa_xSb alloy. It is found that Cr_1 − xCa_xSb with x=0.125, 0.25, 0.5 and 0.75 all are half-metals like zinc-blende CrSb and CaSb. Interestingly, Cr_0.25Ca_0.75Sb is a half-metallic antiferromagnet with complete spin polarization, and the half-metallic antiferromagnetism is robust against the lattice compression and expansion and the choice of electronic exchange and correlation functional.     

High-temperature electrical properties of magnesiowustite Mg1 − xFexO and spinel Fe3 − x − yMgxCryO4 ceramics

Phase relationships, thermal expansion and electrical properties of Mg_1 − xFe_xO (x = 0.1-0.45) cubic solid solutions and Fe_{3 − x − y}Mg_xCr_yO_4 ± δ (x = 0.7-0.95; y = 0 or 0.5) spinels were studied at 300-1770 K in the oxygen partial pressure range from 10 Pa to 21 kPa. Increasing iron content enlarges the spinel phase stability domain at reduced oxygen pressures and elevated temperatures. The total conductivity of the spinel ceramics is predominantly n-type electronic and is essentially p(O₂)-independent within the stability domain. The computer simulations using molecular dynamics technique confirmed that overall level of ion diffusion remains low even at high temperatures close to the melting point. Temperature dependencies of the total conductivity in air exhibit a complex behavior associated with changing the dominant defect-chemistry mechanism from prevailing formation of the interstitial cations above 1370-1470 K to the generation of cation vacancies at lower temperatures, and with kinetically frozen cation redistribution in spinel lattice below 700-800 K. The average thermal expansion coefficients of the spinel ceramics calculated from dilatometric data in air vary in the range (9.6-10.0) × 10^− 6 K^− 1 at 300-500 K and (13.2-16.1) × 10^− 6 K^− 1 at 1050-1370 K. Mg_1 − xFe_xO solid solutions undergo partial decomposition on heating under oxidizing and mildly reducing conditions, resulting in the segregation of spinel phase and conductivity decrease.     

Structural, magnetic and electronic transport properties of MnxGe1−x/Ge(0 0 1) films grown by MBE at 350 °C

We report on the structural, magnetic and electronic transport properties of thin Mn_xGe_1−x films grown at 350 °C. Isolated Mn₅Ge₃ nanoclusters, about 100 nm in size, were formed at the top surface of the film, dominating the magnetic properties of the whole film. Electronic transport properties show Mn doping effect indicating the presence of substitutional Mn ions dispersed in the Ge host, contributing to the formation of a Mn_xGe_1−x diluted phase. Electrical behaviour indicates a saturation effect with the raise of the nominal Mn concentration in the film, above x ≅ 0.03.     

Magnetic and electronic structure in new iron-based layered SrFe1 − xCoxAsF systems

By using the first-principles calculation, we study the structural, magnetic, and electronic properties of the SrFeAsF compound and its Co-doped counterpart SrFe_1 − xCo_xAsF (x=0.125). It is shown that the competition of the nearest and next-nearest neighbor exchange coupling J₁ and J₂ between Fe ions gives rise to a frustrated striped antiferromagnetic order in SrFeAsF and an accompanied lattice distortion, while for the Co-doped case, both J₁ and J₂ decrease significantly as well as the lattice distortion, and thus the antiferromagnetic order is suppressed greatly. This is further confirmed by the electronic structure calculation that the density of states at the Fermi level increases with Co doping as well as the itinerancy of Fe d electron.     

Photoluminescence investigation of ferromagnetic Ga1−xMnxN layers with GaN templates grown on sapphire (0 0 0 1) substrates

We have investigated the temperature and composition dependent photoluminescence (PL) spectra in Ga_1−xMn_xN layers (where x ≈ 0.1-0.8%) grown on sapphire (0 0 0 1) substrates using the plasma-enhanced molecular beam epitaxy technique. The efficient PL is peaked in the red (1.86 eV), yellow (2.34 eV), and blue (3.29 eV) spectral range. The band-gap energy of the Ga_1−xMn_xN layers decreased with increasing temperature and manganese composition. The band-gap energy of the Ga_1−xMn_xN layers was modeled by the Varshni equation and the parameters were determined to be α = 2.3 × 10⁻⁴, 2.7 × 10⁻⁴, 3.4 × 10⁻⁴ eV/K and β = 210, 210, and 230 K for the manganese composition x = 0.1%, 0.2%, and 0.8%, respectively. As the Mn concentration in the Ga_1−xMn_xN layers increased, the temperature dependence of the band-gap energy was clearly reduced.     

Structural and photoluminescence analysis of Zn1 − xMnxO nanocrystalline powders

This Letter reports on structural and photoluminescence properties of Zn_1 − xMn_xO nanocrystalline powders, which were synthesized by using oxalate precursor decomposition method. From the XRD features, we have noticed that all samples exhibit wurtzite crystal structure. The origin of photoluminescence properties of Mn doped and undoped ZnO have been discussed.     

Structural studies of evaporated CoxCr1−x/Si (1 0 0) and CoxCr1−x/glass thin films

Series of Co_xCr_1−x thin films have been evaporated under vacuum onto Si (1 0 0) and glass substrates. Chemical composition and interface properties have been studied by modelling Rutherford backscattering spectra (RBS) using SIMNRA programme. Thickness ranges from 17 to 220 nm, and x from 0.80 to 0.88. Simulation of the energy spectra shows an interdiffusion profile in the thickest films, but no diffusion is seen in thinner ones. Microscopic characterizations of the films are done with X-ray diffraction (XRD) measurements. All the samples are polycrystalline, with an hcp structure and show a 〈0 0 0 1〉 preferred orientation. Atomic force microscopies (AFM) reveal very smooth film surfaces.     

Surface defect states of CdTexS1 − x quantum dots

Properties of surface defect states of CdTe_xS_1 − x quantum dots with an average diameter of 7 nm are investigated experimentally. The stoichiometric ratio is found to be for by use of the energy dispersive analysis of x-ray. The photoluminescence spectrum, the photoluminescence excitation spectrum, and the surface passivation are adopted to characterize the properties of surface defect states. The energy levels of surface defect states of CdTe_xS_1 − x quantum dots are also determined.     

Phase and electrical behaviour in the Bi14W1 − xLaxO24 − 3x/2 system

The compositional and thermal dependencies of phase and electrical behaviour of compositions in the system Bi₁₄W_1 − xLa_xO_{24 − 3x/2} (0.00 < x < 1.00) have been studied by X-ray powder diffraction, differential thermal analysis and a.c. impedance spectroscopy. The system exhibits polymorphism and phase separation, which shows both compositional and thermal dependence. Compositions with x = 0.25 and x = 0.50 exhibit a single phase tetragonal structure at room temperature. In contrast, the x = 0.75 composition at room temperature shows a mixture of a cubic phase and a secondary β-Bi₂O₃ related tetragonal phase. A full solid solution is observed at high temperatures, corresponding to the occurrence of a δ-Bi₂O₃ type phase. The appearance of the various phases correlates well with the observed electrical behaviour. The x = 0.75 composition exhibits exceptionally high conductivity at high temperatures (σ₈₀₀ = 1.34 S cm^− 1), but also shows significant phase separation at lower temperatures.     

Effects of UV photon irradiation on SiOx (0 < x < 2) structural properties

Thin films of a-SiO_x (0 < x < 2) were prepared by reactive r.f. magnetron sputtering from a polycrystalline-silicon target in an Ar/O₂ gas mixture. The oxygen partial pressure in the deposition chamber was varied so as to obtain films with different values of x. The plasma was monitored, during depositions, by optical emission spectroscopy (OES) system. Energy dispersive X-ray (EDX) measurements and infra-red (IR) spectroscopy were used to study the compositional and structural properties of the deposited layers.Structural modifications of SiO_x thin films have been induced by UV photons’ bombardment (wavelength of 248 nm) using a pulsed laser. IR spectroscopy and X-ray photoemission spectroscopy (XPS) were used to investigate the structural changes as a function of x value and incident energy. SiO_x phase separation by spinodal decomposition was revealed. The IR peak position shifted towards high wavenumber values when the laser energy is increased. Values corresponding to the SiO₂ material (only Si⁴⁺) have been found for laser irradiated samples, independently on the original x value. The phase separation process has a threshold energy that is in agreement with theoretical values calculated for the dissociation energy of the investigated material.For high values of the laser energy, crystalline silicon embedded in oxygen-rich silicon oxide was revealed by Raman spectroscopy.     

Epitaxial growth of bcc-FexCo100-x thin films on MgO(1 1 0) single-crystal substrates

Fe_xCo_100-x (x=100, 65, 50 at%) epitaxial thin films were prepared on MgO(1 1 0) single-crystal substrates heated at 300 °C by ultra-high vacuum molecular beam epitaxy. The film structure and the growth mechanism are discussed. FeCo(2 1 1) films with bcc structure grow epitaxially on MgO(1 1 0) substrates with two types of variants whose orientations are rotated around the film normal by 180° each other for all compositions. Fe_xCo_100-x film growth follows the Volmer Weber mode. X-ray diffraction analysis indicates the out-of-plane and the in-plane lattice spacings are in agreement with the values of respective bulk Fe_xCo_100-x crystals with very small errors less than ±0.4%, suggesting the strains in the films are very small. High-resolution cross-sectional transmission electron microscopy shows that periodical misfit dislocations are preferentially introduced in the film at the Fe₅₀Co₅₀/MgO interface along the MgO[1 1¯ 0] direction. The presence of such periodical dislocations decreases the large lattice mismatch of about −17% existing at the FeCo/MgO interface along the MgO[1 1¯ 0] direction.     

Optical gain spectra of unstrained graded GaAs/AlxGa1 − xAs quantum well laser

We have calculated the optical gain spectra in unstrained graded GaAs/Al_xGa_1 − xAs single quantum well lasers as a function of the energy of the radiation, the quantum well width and the interface thickness. The optical gain spectra were calculated using the density matrix approach (Luttinger–Kohn method), considering the parabolic band model (conduction band), all subband mixing between the heavy and light holes (valence band), and the transversal electrical light polarization. Our results show that the optical peak gain is sensitive to the width and the graded profile of the interfaces, and is blue-shifted as a function of the interface width.     

Growth of BaxSr1−xSO4 nano-steps on barite (0 0 1) face

Crystal growth has been promoted in the fluid cell of an Atomic Force Microscope (AFM) by passing Ba-Sr-SO₄ aqueous solutions over barite (0 0 1) cleavage surfaces. Steps advance in structural continuity with the original barite (0 0 1) surfaces and two-dimensional nucleation occurs preferentially on the newly-formed terraces. The terraces are, on average, 7.5% lower than pure barite terraces. Since the ionic radius of Sr²⁺ is smaller that the ionic radius of Ba²⁺, the reduction of terrace height is consistent with an extensive incorporation of Sr²⁺ into the barite structure. Therefore, it can be considered that the newly-formed terraces have compositions corresponding to terms of the Ba_xSr_1−xSO₄ solid solution. A non-linear dependence of step rate on [SrSO₄] concentration in the solution (and therefore on supersaturation) has been found. The growth behaviour has been discussed by considering both the physicochemical properties of the Ba_xSr_1−xSO₄ solid solution-aqueous solution (SS-AS) system and a kinetic-based step growth model.     

Effect of Cr on the magnetic properties of evaporated CoxCr1−x/Si(1 0 0) and CoxCr1−x/glass thin films

Series of Co_xCr_1−x thin films have been evaporated under vacuum onto Si(1 0 0) and glass substrates. Thickness ranges from 17 to 220 nm, and x from 0.80 to 0.88. Alternating gradient field magnetometer (AGFM) measurements provided saturation magnetization values ranging from 220 to 1200 emu/cm³. Values of squareness exceeding 0.8 have been measured. Coercive field may reach values up to 700 Oe, depending on the percentage of chromium, as well as the substrate nature and the direction of the applied magnetic field. The saturation magnetization value decreases as the Cr content increases. In order to study their dynamical magnetic properties, Brillouin Light Scattering (BLS) measurements have been performed on these samples. Stiffness constant value and anisotropy magnetic field were adjusted to fit the experimental BLS spectra. These results are analyzed and correlated.     

RHEED studies during growth of TiN/SiNx/TiN trilayers on MgO(0 0 1)

TiN/SiN_x/TiN(0 0 1) trilayers have been deposited on MgO(0 0 1) substrates using ultra-high vacuum based reactive magnetron sputtering and studied by in situ reflection high energy electron diffraction (RHEED). Depositions were carried out at 500 °C and 800 °C, with SiN_x layer thicknesses between 3 and 300 Å. Here, we find that SiN_x(0 0 1) layers grown at 800 °C exhibit 1 × 4 surface reconstructions along orthogonal 〈1 1 0〉 directions up to a critical thickness of ∼9 Å, where an amorphous phase forms. Growth of TiN overlayers on the reconstructed SiN_x(0 0 1) layers yield RHEED patterns indicating the growth of (0 0 1)-oriented epitaxial layers with a 1 × 1 reconstruction. For the case of amorphous SiN_x layers the TiN overlayers grow polycrystalline.