Microstructures and thermoelectric properties of p-type pseudo-binary AgxBi0.5Sb1.5−xTe3 (x = 0.05–0.4) alloys prepared by cold pressing

The p-type pseudo-binary Ag_xBi_0.5Sb_1.5−xTe₃ (x = 0.05–0.4) alloys were prepared by cold pressing. The thermal conductivities (κ) were calculated from the values of heat capacities, densities and thermal diffusivities measured, and range approximately from 0.66 to 0.56 (W K^− 1 m^− 1) for the Ag_xBi_0.5Sb_1.5−xTe₃ alloy with molar fraction x being 0.4. Combining with the electrical properties obtained in the previous study, the maximum dimensionless figure of merit ZT of 1.1 was obtained at the temperature of 558 K.     

Ionization energies of the non-stoichiometric LinFn−1 (n = 3, 4, 6) clusters

Ionization energies of non-stoichiometric Li_nF_n−1 (n = 3, 4, 6) clusters determined by a thermal ionization mass spectrometry (TIMS) were 4.2 ± 0.2 eV for Li₃F₂, 4.3 ± 0.2 eV for Li₄F₃ and 4.1 ± 0.2 eV for Li₆F₅. The ionization energy of Li₆F₅ cluster was obtained experimentally for the first time. The ionization energies of Li₃F₂ and Li₄F₃ are in correlation with the results obtained by photoionization time-of-flight mass spectrometry. The determined ionization energies are comparable with theoretical ionization energies calculated by ab initio method. The theoretical predictions supported that the most stable isomers of a non-stoichiometric cluster Li_nF_n−1 (n = 3 and n = 4) in which the excess electron localizes on a specific site have a “segregated” electronic structure composed of the metallic part and ionic part.     

Structural, electronic and optical properties of Sn1−xSbxO2

The goal of this paper is to undertake a detailed first principle calculation of the structural, electronic and optical properties of Sn_1−xSb_xO₂. The results show that the stability of Sn_1−xSb_xO₂ in the full range of Sb content points to the probability of a continuous solid solution, where the increasing Sb content leads to volume expansion with different variation trends in the lattice constants. The increase of Sb concentration in the semiconductor–metal–semimetal transition occurs in consonance with the corresponding changes in its structural, electronic and optical properties. Two competing mechanisms play essential roles in this transition, namely; the many body effect and the atom disorder. Our calculations concur with previous X-ray diffraction, sheet resistance, resistivity and optical parameters detections. The studies present a practical way of tailoring the physical behaviors of Sn_1−xSb_xO₂ through the alloying technique.     

Interfacial fracture for TiN/SiNx nano-multilayer coatings on Si(1 1 1) characterized by nanoindentation experiments

Fracture behavior for TiN/SiN_x nano-multilayer coatings on Si(1 1 1) substrates, deposited using magnetron sputtering Ti and Si, is characterized by nanoindentation experiments, and the morphologies of the indentations are revealed by scanning electron microscopy, along with in situ atomic force microscopy (AFM) in nanoindentation experiments. During nanoindentation experiments, under the condition that the displacement limit mode is used and a strain rate is kept at 0.05/s, an interfacial (between the coating and substrate) fracture is observed as the maximum indenter displacement into the coating reaches 2500 nm, and the corresponding unloading segment in the load–displacement curve shows an obvious discontinuity. This discontinuity is attributed to the rebound of the detached film during unloading. The interfacial fracture toughness for TiN/SiN_x nano-multilayer coating on Si(1 1 1), which is strongly dependent on the preferred orientation for the TiN layer as well as the interfaces between TiN and SiN_x layer in the multilayer stack, is calculated.     

Synthesis and characterization of LiCo0.3−xGaxNi0.7O2 (x = 0, 0.05) as a cathode material for lithium ion battery

The single phase of LiCo_0.3−xGa_xNi_0.7O₂ (x = 0, 0.05) was synthesized by a sol–gel method. The samples were characterized by X-ray diffraction (XRD), scanning electron microscopy (SEM) and electrochemical performance. The powders are homogeneous and have a good-layered structure. The synthesized LiCo_0.25Ga_0.05Ni_0.7O₂ exhibits better electrochemical performance with an initial discharge capacity of 180.0 mAh g⁻¹ and a capacity retention of 95.2% after 50 cycles between 2.8 and 4.4 V at 0.2C rate. The study on the structural evolution of the material during the cycling shows that Ga-doping improves the structure stability of LiCo_0.3Ni_0.7O₂ at ambient temperature and 55 °C. Meanwhile, Ga-doping not only suppresses the alternating current (AC) impedance of LiCo_0.3Ni_0.7O₂ but also promotes the Li⁺ diffusion in LiCo_0.3Ni_0.7O₂. Furthermore, thermal stability of the charged LiCo_0.25Ga_0.05Ni_0.7O₂ is improved, which may be attributed to the retard of O₂ evolution in LiCo_0.3Ni_0.7O₂ and the suppression of electrolyte oxidation during cycling by Ga-doping_.     

Salt-assistant combustion synthesis of nanocrystalline Nd2(Zr1 − xSnx)2O7 (0 ≤ x ≤ 1) solid solutions

Nanocrystalline Nd₂(Zr_{1 − x}Sn_x)₂O₇ series solid solutions were prepared by a convenient salt-assisted combustion process using glycine as fuel. The samples were characterized by X-ray diffraction, Fourier transform infrared spectroscopy, Raman spectroscopy, transmission electron microscopy and high-resolution transmission electron microscopy. The results showed the Zr ion can be partially replaced by Sn ion. The partial substituted products were still single-phase solid solutions and the crystal form remained unchanged. TEM images reveal that the products are composed of well-dispersed square-shaped nanocrystals. The method provides a convenient and low-cost route for the synthesis of nanostructures of oxide materials.     

Development of n-body potentials for hcp–bcc and fcc–bcc binary transition metal systems

Within the framework of the second-moment approximation of the tight-binding theory, n-body potentials are proposed for hcp, fcc and bcc transition metals and their alloys. Both the energies and their derivatives calculated from the proposed potentials go smoothly to zero at cutoff radii, thus avoiding the unphysical behaviors that may emerge in simulations. With the assistances of ab initio calculations, the proposed potentials are then applied to Zr, Hf, Cu, V, Nb, Ta and their binary alloys. It turns out that the n-body potentials can well predict the energy sequence of stable and metastable structures of these metals. The vacancy formation energies, surface energies and melting points derived from the potentials also match well with experimental results. Based on the constructed potentials, molecular dynamics simulations reveal that Cu–Nb and Zr–Nb metallic glasses could be formed within the composition range of about 15–72 and 8–80 at.% Nb, respectively, matching well with experimental observations. Voronoi analyses reveal that the dominating atomic packings in Cu–Nb metallic glasses are the icositetrahedron (CN = 14), icosihexahedron (CN = 15) and icosidihedron (CN = 13) with fractions of 33%, 26% and 21%, respectively.     

Regulate the content of magnesium in MgxZn1−xO films by vacuum anneal

Mg_xZn_1−xO thin films were grown on c-sapphire substrates by metal-organic chemical vapor deposition (MOCVD), followed by annealing in vacuum at different temperatures for 1 h. The UV emission peak was blue shifted in the photoluminescence (PL) spectra and a dramatic shift of (0 0 2) diffraction peak to higher angle was observed in X-ray diffraction (XRD) pattern with increasing anneal temperature. This suggested the band gap and the lattice parameter of Mg_xZn_1−xO had been affected by annealing in vacuum. Furthermore, the structure of the film became sparser due to annealing in vacuum. From the X-ray photoelectron spectroscopy (XPS) and ICP of the Mg_xZn_1−xO film, we can find that the anneal temperature have an effect on the content of each element in Mg_xZn_1−xO quantitatively. In addition, the value of x in Mg_xZn_1−xO varied slightly as the annealing temperature increased. The above phenomena indicated that annealing in vacuum could slightly adjust the percentage of Mg indirectly in Mg_xZn_1−xO film and offer a good idea in Mg_xZn_1−xO devices facture.     

The influence of ambient conditions on properties of MgxZn1−xO films by sputtering

The Mg_xZn_1−xO films were prepared in different Ar-O₂ mixture ambience by magnetron sputtering. According to the X-ray diffraction (XRD) patterns and the energy dispersive X-ray spectroscopy (EDS) results, it was found that the Mg contents in the films varied with the different ratios of O₂/O₂+Ar, and the crystal quality of the films improved with the increasing of Mg contents. Meanwhile, the ultraviolet and visible (UV-vis) absorption spectroscopy indicated that the band gap of the films also increased. Moreover, it could be seen that the photoluminescence (PL) spectrum was different from that of undoped Zinc oxide (ZnO) films or the results in other reports on the Mg_xZn_1−xO films: there was no blueshift effect happening for the near-band-edge (NBE) emission in Mg_xZn_1−xO films with different Mg contents.     

Chemical bonding of a-Ge1−xCx:H films grown by RF reactive sputtering

Amorphous hydrogenated germanium-carbon (a-Ge_1−xC_x:H) films were deposited by RF reactive sputtering pure Ge (1 1 1) target at different flow rate ratios of CH₄/(CH₄+Ar) in a discharge Ar/CH₄, and their composition and chemical bonding were investigated using X-ray photoelectron spectroscopy (XPS), Raman spectroscopy, and Fourier transform infrared spectroscopy (FTIR). XPS and FTIR results showed the content of germanium in the films decreased with the increase of the flow rate ratio CH₄/(Ar+CH₄), and the Ge-C, Ge-H, C-H bonds were formed in the films. The fraction of Ge-C, Ge-H, and C-H bonds was strongly dependent on the flow rate ratio. Raman results indicated that the films also contain both Ge-Ge and C-C bonding. Based on the change of the chemical bonding of a-Ge_1−xC_x:H films with the flow rate ratio CH₄/(CH₄+Ar), an optimal experimental condition for the application of infrared windows was obtained.     

Mechanical and environmental properties of Ge1−xCx thin film

Ge_1−xC_x thin film was prepared by plasma-enhanced chemical vapor deposition (PECVD) using GeH₄ and CH₄ as precursors and its mechanical and environmental properties were investigated. The samples were measured by X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), Raman spectrum, FT-IR spectrometer, WS-92 testing apparatus of adhesion and FY-03E testing apparatus of salt and fog. The results show that the infrared refractive index of Ge_1−xC_x thin film varies from 2 to 4 with different x values. The adhesion increases with increasing gas flow ratio of GeH₄/CH₄ and decreases with increasing film thickness. The nanoindentation hardness number decreases with increasing germanium content. Three series films exhibit the best anti-corrosion property when the RF power is about 80 W, or substrate temperature is about 150 °C, or DC bias is about −100 V. Furthermore, increasing the gas flow ratio of GeH₄/CH₄ improves the anti-corrosion property of these films.     

Antireflective characteristics of Ge1−xCx films on sub-wavelength structured ZnS surfaces

Antireflective sub-wavelength structures (SWSs) combined a Ge_1−xC_x coating on Zinc sulfide (ZnS) can enhance the long-wave infrared transmission and durability of ZnS, which have the potent for practical applications. We have investigated the antireflective characteristics of Ge_1−xC_x sub-wavelength periodic hole structures on ZnS through the Fourier modal method (FMM) for application with normally incident, randomly polarized, 10.6 μm wavelength. Then according to the results, we have successfully fabricated the sub-wavelength periodic square hole structures with Ge_0.05C_0.95 films on one side of ZnS. A substantial transmittance improvement for bare ZnS in the 8-12 μm spectral region was obtained.     

Influence of electron irradiation on characteristics of Si1−xGex p-n-structures

Electrically active defects induced by irradiation with 4 MeV electrons and their influence on dynamic and static parameters of p-n-structures with bases on boron doped Si_1−xGe_x alloys (0<x?0.06) have been investigated. It has been found that after irradiation with the electron fluence Φ=2×10¹⁴ cm⁻² lifetime of minority charge carriers decreases more than 12 times and forward voltage increases twice. Deep level transient spectroscopy (DLTS) studies have shown that interstitial carbon atoms are dominant electrically active defects induced by the irradiation. These defects are transformed into the complexes “interstitial carbon—interstitial oxygen” upon annealing of irradiated samples in the temperature range 50-100 °C.     

Monophase domain, fibers single crystals grown by the micro-pulling down technique and optical characterisation of LiGd1−xYbx(WO4)2

We have determined the single phase domain of LiGd_1−xYb_x(WO₄)₂. The lattices parameters decrease as a function of Yb³⁺ substitution in Gd³⁺ sites. Transparent LiGd_1−xYb_x(WO₄)₂ fibers single crystals were successfully grown by the micro-pulling down technique (μ-PD). The Yb³⁺-doped LiGd(WO₄)₂ fibers single crystals have been pulled under stationary stable growth conditions corresponding to flat crystallization interface with meniscus length equal to 120 μm. The fibers diameters varied from 0.5 to 1 mm depending on the capillary die diameter, pulling rate and the molten zone temperature. Fibers single crystals free of defects are observed for Ytterbium concentration in the melt up to 5 at%. Above this limit, inclusions and cracks appear and the optical quality of the fibers were deteriorated. The emission spectra of Yb³⁺-doped LiGd(WO₄)₂ were investigated.     

Physical properties of a new cuprate superconductor Pr2Ba4Cu7O15−δ

We present studies of the thermal, magnetic, and electrical transport properties of reduced polycrystalline Pr₂Ba₄Cu₇O_15−δ (Pr247) showing a superconducting transition at T_c=10–16 K, and compare them with those of as-sintered non-superconducting Pr247. The electrical resistivity in the normal state exhibited T² dependence up to approximately 150 K. A clear specific heat anomaly was observed at T_c for Pr247 reduced in a vacuum for 24 h, proving the bulk nature of the superconducting state. By the reduction treatment, the magnetic ordering temperature T_N of Pr moments decreased from 16 to 11 K, and the entropy associated with the ordering increased, while the effective paramagnetic moments obtained from the DC magnetic susceptibility varied from 2.72 to 3.13μ_B. The sign of Hall coefficient changed from positive to negative with decreasing temperature in the normal state of a superconducting Pr247, while that of the as-sintered one was positive down to 5 K. The electrical resistivity under high magnetic fields was found to exhibit T^α dependence (α=0.08–0.4) at low temperatures. A possibility of superconductivity in the so-called CuO double chains is discussed.     

Preparation of (ZnO)1−x(GaN)x:Mn powder and its photoluminescence properties

(ZnO)_1−x(GaN)_x:Mn²⁺ powder was prepared by a conventional solid-state reaction under an NH₃ gas flow. The sample preparation conditions including the mixing ratio of the raw materials, the annealing temperature, and the annealing time were varied. The crystallinity and the photoluminescence (PL) intensity of this fluorescent material were improved by increasing the amount of ZnO and by increasing the annealing time, and no changes was observed in the PL wavelength. The crystallinity of the samples was enhanced and the PL intensity increased markedly at annealing temperatures of 700 °C and 800 °C, respectively. Moreover, it was clarified that the sample could be synthesized at annealing temperatures of above about 650 °C.     

MgxZn1−xO (x = 0-1) films fabricated by sol-gel spin coating

Mg_xZn_1−xO films were deposited onto the glass substrate by a sol-gel spin coating method. The drying and annealing temperatures were 300 and 500 °C in air. As x varies from 0 to 1, it was observed that the crystal structure is changed from wurtzite ZnO to cubic MgO. The morphology characterizations of these films were observed by scanning electron microscope. The randomly oriented hexagonal nanorods were gown on the glass surface when x = 0 and 0.25, which became disappeared with increasing Mg contents. The optical properties of these films were investigated by room-temperature photoluminescence (PL) and UV-vis absorption spectra, which show that the optical band gap and photoluminescence in the visible and UV regions can be ideally tuned by varying the Mg contents in the Mg_xZn_1−xO alloy films.     

Half-metallic ferromagnetism in Cd1−xTMxSe (TM = Cr, V and Mn) semiconductors

Electronic structures and magnetic properties of transition-metal-doped ternary systems based on zinc-blende CdSe compound are systematically explored using first-principles full-potential lineralized augmented plane-wave method. From the analysis of the spin-dependent density of states, band structure and magnetic moments, half-metallic ferromagnetism is obtained in the Cr- and V-doped systems with an integer value of 3μ_B and 4μ_B per unit cell for μ/x ratio, whereas Mn-doped systems show magnetic semiconducting character with a magnetic moment 5μ_B per unit cell. Half-metallic ferromagnetism comes mainly from spin-polarization of electrons in TM-d orbitals. It is also noted that the half-metallic gaps are increased with increasing TM (TM = Cr, V and Mn) concentrations, which make these materials possible candidates for spin injection in spintronic devices.