Electrical and optical properties of GexFexSe100−2x chalcogenide thin films

Optical absorption at room temperature and electrical conductivity at temperatures between 283 and 333 K of vacuum evaporated Ge_xFe_xSe_100−2x (0≤x≤15) amorphous thin films have been studied as a function of composition and film thickness. It was found that the optical absorption is due to indirect transition and the energy gap increases with increasing both Ge and Fe content; on the other hand, the width of the band tail exhibits the opposite behavior. The optical band gap E_opt was found to be almost thickness independent. The electrical conductivity show two types of conduction, at higher temperature the conduction is due to extended states, while the conduction at low temperature is due to variable range hopping in the localized states near Fermi level. Increasing Ge and Fe contents were found to decrease the localized state density N(E_F), electrical conductivity and increase the activation energy for conduction, which is nearly thickness independent. Variation of the atomic densities ρ, molar volume V, glass transition temperature T_g cohesive energy C.E and number of constraints N_Co with average coordination number Z was investigated. The relationship between the optical gap and chemical composition is discussed in terms of the cohesive energy C.E, average heat of atomization and coordination numbers.     

Thermal transport properties in the normal state of CaAlxSi2−x superconductors

Normal state electrical and thermal properties, including electrical resistivity (ρ), Seebeck coefficient (S), and thermal conductivity (κ) of the CaAl_xSi_2−x (x=0.9-1.2) system were investigated. It is found that the electrical resistivity and Seebeck coefficient exhibit a typical metallic character throughout the temperature range investigated, and the metallicity of this series is enhanced with increase in Al/Si ratio. On the other hand, the thermal conductivity shows a weak temperature variation at low temperatures, whereas κ follows a T²-dependence for T>150 K. Analysis of the electronic thermal resistivity based on Klemen’s model reveals that the scattering of electrons from the defects and static imperfections becomes dominant as the temperature approaches T_c. These results are discussed in the light of simultaneous existence of various crystal structures and development of ultra-soft phonon mode recently observed in the CaAlSi system.     

Electrical behaviour of SiOxNy thin films and correlation with structural defects

Silicon oxynitride thin films were deposited by reactive r.f. sputtering from a silicon target. Different Ar:O₂:N₂ gas atmospheres were used at fixed power density (3.18 W cm⁻²) and pressure (0.4 Pa) to obtain various film composition. Pt-SiO_xN_y-Pt sandwich type structure was realised for electrical property investigations. The C-V measurements showed the absence of a Schottky barrier and thus confirmed that Pt electrode provides an ohmic contact. The evolution of the current density showed a decrease of the film conductivity when the oxygen concentration in the films increases. The various layer composition leads to two different conduction mechanisms which were identified as space charge limited current (SCLC) and Poole-Frenkel effect. Finally, the structural defects of the films were studied by EPR analysis and the spin densities were correlated to both the composition and the electrical behaviour of the films.     

The magnetism for NN AFM ground state in Fe-based superconductor: Sr1−xKxFe2As2

The crystal structure, magnetism properties, and density of states for FeAs layered compound SrFe₂As₂ have been investigated by using the density functional theory (DFT) method. The magnetism under a checkerboard nearest neighbor anti-ferromagnetic (NN AFM) and ferromagnetic (FM) order ground-state have been analyzed with substitution for Sr with K ion in Sr_1−xK_xFe₂As₂. The results indicate that the distortion of FeAs tetrahedrons is sensitive to the electron doping concentration. The system magnetism was suppressed by K doping in NN-AFM ground state instead of FM. The density of states at Fermi level N(E_F) under NN AFM ground state would be regarded as a driving force for the increased T_c of Sr_1−xK_xFe₂As₂ system as observed experimentally. Our calculation reflects that NN AFM type spin fluctuation may still exist in the Sr_1−xK_xFe₂As₂ system and it may be an origin of strong spin fluctuation in this system besides the spin density wave (SDW) states.     

Electronic structures of mixed ionic-electronic conductors SrCoOx

Electronic structures of SrCoO_x with x=3, 2.875 and 2.75 were calculated by DFT technique in SLDA approximation. Two kinds of oxygen vacancy ordering with energies of 0.22 and 0.01 eV lower in comparison with random vacancy distribution were revealed. The transition between these ordered vacancy systems with the activation energy 0.34 eV can be a step in the ionic conductivity mechanism. The calculated ion charges, magnetic moments and electron density of states were used to analyze chemical bonding in the crystals. All calculated compounds have metal electronic conductivity.     

A TIN-119 Mössbauer and electrical conductivity study of the system SnxGe1-xSe (0 ⩽ x ⩽ 1)

¹¹⁹Sn Mössbauer parameters and electrical conductivity data for phases in the system Sn_xGe_1-xSe (0 ? x ? 1) are reported. The Mössbauer data for the material Sn_0.8Ge_0.2Se show that the electron distribution around the Sn at this composition is anomalous. There is, however, little indication of the presence of such an anomaly in the electrical conductivity and Hall Effect data. The implications of these observations are discussed.     

Ab initio study of 5d-shells Ir substitution for Fe-based SmOFe1−xIrxAs

The lattice and electronic properties for 5d-shells Ir substituted Fe-based superconductor SmOFe_1−xIr_xAs (x=0,0.2,0.25,0.3) are investigated based on the density functional theory (DFT) with a spin generalized gradient approximation SGGA+U method. The electronic density of states (DOS) of SmOFe_1−xIr_xAs is studied and well compared with the results of experimental X-ray photoemission spectroscopy (XPS). The calculation indicated that iridium substitution at the Fe site induced a modification of the FeAs₄ tetrahedron and suppressed the magnetic ordering corresponding to the Fe-3d, which may be the main cause of inducing superconductivity in Ir-doped SmOFeAs system.     

Structure and electrical properties of Bi5GexSe95−x thin films

Bi₅Ge_xSe_95−x (30, 35, 40 and 45 at.%) thin films of thickness 200 nm were prepared on glass substrates by the thermal evaporation technique. The influence of composition and annealing temperature, on the structural and electrical properties of Bi₅Ge_xSe_95−x films was investigated systematically using X-ray diffraction (XRD), energy dispersive X-ray analysis (EDX). The XRD patterns showed that the as-prepared films were amorphous in nature with few tiny crystalline peaks of relatively low intensity for 30 and 45 at.% and the Bi₅Ge₄₀Se₅₅ annealed film was polycrystalline. The chemical composition of the Bi₅Ge₃₀Se₆₅ film has been checked using energy dispersive X-ray spectroscopy (EDX). The electrical conductivity was measured in the temperature range 300-430 K for the studied compositions. The effect of composition on the activation energy (ΔE) and the density of localized states at the Fermi level N(E_F) were studied, moreover the electrical conductivity was found to increase with increasing the annealing temperature and the activation energy was found to decrease with increasing the annealing temperature. The results were discussed on the basis of amorphous-crystalline transformations.     

Kondo lattice behaviour in CePt2(Si1−xSnx)2 alloys

Measurements of electrical resistivity are presented for polycrystalline alloys in the CePt₂(Si_1−xSn_x)₂ system. Results of X-ray diffraction indicate that the tetragonal region of the CePt₂(Si_1−xSn_x)₂ alloy system that is amenable for study only extends up to x=0.3. The resistivity maximum characteristic of a Kondo lattice is observed at a temperature T_max=63 K for the parent compound CePt₂Si₂ and shifts to lower temperatures with increase in Sn content. The compressible Kondo lattice model is applied to describe the results of T_max in terms of the on-site Kondo exchange interaction J and the electron density of states at the Fermi level N(E_F). A value of |JN(E_F)|=0.060±0.009 for the parent compound is obtained from the experimental results.     

Microstructure and thermoelectric properties of Zn1−xAlxO ceramics fabricated by spark plasma sintering

Al-doped ZnO powders were synthesized via solid reaction between Zn(OH)₂ and Al(OH)₃ and consolidated by spark plasma sintering (SPS) to fabricate fine-grained Zn_1−xAl_xO ceramics as a thermoelectric material. X-ray diffraction and spectrophotometer experiments revealed that Al doping into ZnO is enhanced by the present process, and consequently the SPS-processed Zn_1−xAl_xO samples show significantly improved electrical conductivity as compared with those prepared via mixing ZnO and Al₂O₃ oxide powders. Because of the combined effect of Al doping and grain refinement, the present Zn_1−xAl_xO ceramics show much lower thermal conductivity, which also results in an enhanced dimensionless figure of merit (ZT), than un-doped ZnO oxides prepared also by SPS.     

Characterization of thin Ta-Si-Nx layers of different nitrogen content using XPS, UPS and STM

Reactively sputtered Ta-Si-N_x barrier systems of different nitrogen content on copper were investigated by photoelectron spectroscopy (XPS, UPS) and scanning tunnelling microscopy (STM). The measured photoelectron spectra (excitation He-I) showed a clear dependence of the electron state density near the Fermi edge on the content of nitrogen. These results correlate with the I(U) characteristics of the STM measurements and the electrical conductivity of these layers.     

Linear and nonlinear optical response of MgxZn1−xO: A density functional study

Total and partial density of states, frequency dependent complex refractive index including extinction coefficient, optical conductivity and transmission of Mg_xZn_1−xO (0≤x≤1) in rocksalt and wurtzite phases are calculated using full potential linearized augmented plane wave (FP-LAPW) method. The real part of refractive index decreases while the extinction coefficient, optical conductivity and transmission for rocksalt phase increases with the increase in Mg concentration. In wurtzite phase, ordinary and extraordinary indices decrease while extinction coefficient, optical conductivity and transmission increase in parallel as well as perpendicular to c-axis with the increase in the Mg concentration.     

About some transport phenomena in Pb1−xCdxS solid solutions

The paper presents some experimental data concerning Hall effect, Seebeck effect and electrical conductivity in bulk samples of Pb_1?xCd_xS solid solutions, in the temperature range 100–360 K. The results are discussed employing a theoretical model with isotropic isoenergetic surfaces and nonpuadratic dispersion law. At x = 0.06 the dominant mechanism for scattering the charge carriers involves optical phonons below Debye temperature and the state density effective mass is not essentially changed relative to pure lead sulphide.     

Characterization of PbSe1−xTex thin films

The lead salts and their alloys are extremely interesting semiconductors due to their technological importance. The fabrication of devices with alloys of these compounds possessing detecting and lasing capabilities has been an important recent technological development. The high quality polycrystalline thin films of PbSe_1−xTe_x with variable composition (0≤x≤1) have been deposited onto ultra clean glass substrates by vacuum evaporation technique. As deposited films were annealed in vacuum at 350 K. The optical, electrical and structural properties of PbSe_1−xTe_x thin films have been examined. The optical constants (absorption coefficient and bandgap) of the films were determined by absorbance measurements in the wavelength range 2500-5000 nm using Fourier transform infrared spectrophotometer. The dc conductivity and activation energy of the films were measured in the temperature range 300-380 K. The X-ray diffraction patterns were used to determine the sample quality, crystal structure and lattice parameter of the films.     

Effect of sulfur additive on density of localized states in nanostructures chalcogenide Se95−xSxZn5 thin films

This paper reports the measurement of space charge limited conduction (SCLC) on the fabricated thin films of Se_95−xS_xZn₅ (0.2≤x≤10) in temperature range 313–353 K for the first time. At high electric fields (E∼10⁴ V/cm), the current could be fitted into the theory of space charge limited conduction, in case of uniform distribution of localized states in mobility gap. The homogeneity and surface morphology of thin films were assessed by scanning electron microscopy. The crystalline nature of the thin films was confirmed by powder XRD and the crystallite size was calculated using Scherer's formula. The crystallite size and density of localized states were found to increase with the increase of sulfur concentration. DC conductivity and activation energy were calculated and found to decrease and increase respectively, with the increase of sulfur concentration.     

Magnetic and related properties of the solid solution CeCuxGa4−x

Physical properties of polycrystalline samples of CeCu_xGa_4−x (x = 0.2–1.4), crystallizing in the tetragonal BaAl₄-type structure (space group I 4/mmm), were studied by means of X-ray powder diffraction, magnetization, specific heat, electrical resistivity and magnetoresistivity measurements in wide temperature and magnetic fields ranges. The unit-cell volume of the system was found to decrease with increasing x (in total by about 4%) but the magnetic moments of Ce³⁺ ions remain localized in the whole x-range studied. The alloys exhibit ferromagnetic order at low temperatures, which manifests itself as distinct and relatively sharp anomalies in all the temperature characteristics measured. The ordering temperature decreases with increasing the Cu content from 5.5(1) K for x = 0.2 down to 1.35(5) K for x = 1.4, and the electrical transport properties of the system show some features characteristic of Kondo lattices.     

Proprietes magnetiques et electriques de la phase Ca2MnO4−xFx

The magnetic properties of the antiferromagnetic Ca₂MnO_4?x solid solution (0?x?0,30) are essentially characterized by a weak ferromagnetism with a maximum value for x = 0,20. Spin canting results from the competition between the antiferromagnetic super-exchange couplings and the double exchange ferromagnetic interactions due to the presence of manganese in oxidation states + III and + IV. It seems independent of the site of fluorine in the framework. The variation of Weiss constant and ordering temperature withx is also discussed. Electrical conductivity results from a hopping mechanism between Mn³⁺ and Mn⁴⁺ ions. The electrical conductivity presents a maximum when x = 0.10, corresponding to an activation energy minimum.     

Sn1−xBixO2 and Sn1−xTaxO2 (0≤x≤0.75): A first-principles study

The structural, elastic, electronic and optical (x=0) properties of doped Sn_1−xBi_xO₂ and Sn_1−xTa_xO₂ (0≤x≤0.75) are studied using the first-principles pseudopotential plane-wave method within the local density approximation. The independent elastic constants C_ij and other elastic parameters of these compounds have been calculated for the first time. The mechanical stability of the compounds with different doping concentrations has also been studied. The electronic band structure and density of states are calculated and the effect of doping on these properties is also analyzed. It is seen that the band gap of the undoped compound narrowed with dopant concentration, which disappeared for x=0.26 for Bi doping and 0.36 for Ta doping. The materials thus become conductive oxides through the change in the electronic properties of the compound for x≤0.75, which may be useful for potential application. The calculated optical properties, e.g. dielectric function, refractive index, absorption spectrum, loss-function, reflectivity and conductivity of the undoped SnO₂ in two polarization directions are compared with both previous calculations and measurements.     

Soft x-ray absorption and high-resolution powder x-ray diffraction study of superconducting CaxLa1−xBa1.75−xLa0.25+xCu3Oy system

We have studied the electronic structure of unoccupied states measured by O K-edge and Cu L-edge x-ray absorption spectroscopy (XAS), combined with crystal structure studied by high resolution powder x-ray diffraction (HRPXRD), of charge-compensated layered superconducting Ca_xLa_1−xBa_1.75−xLa_0.25+xCu₃O_y (0≤x≤0.4 and 6.4≤y≤7.3) cuprate. A detailed analysis shows that, apart from hole doping, chemical pressure on the electronically active CuO₂ plane due to the lattice mismatch with the spacer layers greatly influences the superconducting properties of this system. The results suggest chemical pressure to be the most plausible parameter to control the maximum critical temperatures (T_c^max) in different cuprate families at optimum hole density.     

Irreversible effects in LaGa1−xMnxO3

Quasi-irreversible increase in the electrical conductivity is observed in single crystals of LaGa_1−xMn_xO₃. The effect lasts for long time at room temperature and can be erased by heating of the crystal above the phase transition temperature. We explain the observed effects in terms of ionization and local lattice distortion processes.