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Effect of Mn content in Fe(1−x)MnxB (x = 0, 0.25, 0.5, 0.75 and 1) on physical properties - ab initio calculations

Abstract

Structural, electronic, intrinsic magnetic, anisotropic elastic properties, sound velocities and Debye temperature of Fe1−xMnx B (x = 0, 0.25, 0.5, 0.75, 1) transition metal monoborides have been studied by first-principles calculations within the method of virtual crystal approximation (VCA) based on density-functional theory (DFT) through generalized gradient approximation (GGA). The average magnetic moment per cell increased with increasing of Mn content, which could be associated with the relationship between the composition and magnetic properties. The observed magnetic behavior of Fe1−xMnx B compounds can be explained by Stoner model. Lattice parameters and Debye temperature agree well with the experimental values. Furthermore, we have plotted three-dimensional (3D) surfaces and planar contours of the directional dependent Young and bulk moduli of the compounds on several crystallographic planes, to reveal their elastic anisotropy versus Mn content (x) in Fe1−xMnx B.

Open access
The effect of oxidation process on graphene oxide fiber properties

Abstract

Graphene, a carbon allotrope, became a significant area of research with its superior electrical, mechanical, optical properties, etc. There are several methods to obtain graphene oxide from graphite, one of which is the Hummers method. In this study, several modifications and pre-treatments preceding the Hummers method have been employed. Three different graphene oxide fibers have been produced by three different procedures, i.e. fibers obtained by Hummers method with pre-oxidation step, modified Hummers method and modified Hummers method with pre-oxidation step. It has been observed that pre-oxidation has a significant effect on graphene oxide fiber properties produced by wet spinning process (coagulation). Modified Hummers method without pre-oxidation leads to the highest breaking strength and breaking elongation. Reduced fiber linear density, breaking strength and breaking elongation together with increased crimp were observed in graphene fiber due to the addition of pre-oxidation step.

Open access
Effect of pellet size and additive on silica carbothermic reduction in microwave furnace for solar grade silicon

Abstract

Silicon as a raw material for solar cells can be produced by numerous methods. The carbothermic reduction of silica using electric arc furnace is the most widely used process in silicon industry. This paper presents a new approach to produce solar grade silicon using microwave furnace. Pellets of different sizes were prepared from a mixture of silica and carbon using water and polyvinyl alcohol as binder agents. Raman spectra indicated a peak at about 515 cm−1 attributed to silicon in the pellets prepared with polyvinyl alcohol, and peaks at about 523 cm−1 and 794 cm−1 attributed to silicon and silicon carbide, in the pellets prepared with water. The pellet size affects the absorption of microwave energy emitted from the magnetrons. Polyvinyl alcohol as a binder agent is promising for the production of silicon using microwave furnace.

Open access
Effect of Sm concentration on optical and electrical properties of CdSe nanocrystalline thin film

Abstract

Present paper reports optical and electrical properties of samarium doped CdSe nanocrystalline thin film which was grown on a glass substrate by chemical bath deposition method (CBD). X-ray diffraction (XRD) analysis revealed that the deposited films were nanocrystalline with sphalerite cubic structure. The average crystallite size calculated from FWHM of XRD peaks was found to be 10.11 nm. The bandgap of the Sm doped CdSe nanocrystalline thin films was calculated to be 1.91 eV to 2.22 eV. The optical absorption edge of undoped (pure) and Sm doped CdSe films was obtained between 650 nm to 640 nm showing blue shift as compared to bulk CdSe. Sm doping further enhanced the photoconductivity of these films. The I-V characteristic confirmed the suitability of prepared films for photosensor applications.

Open access
Estimation of optical parameters of silicon single crystals with different orientations

Abstract

Optical properties of Si single crystals with different orientations (1 0 0) and (1 1 1) were investigated using spectrophotometric measurements in a spectral range of 200 nm to 2500 nm. The data of optical absorption revealed an indirect allowed transition with energy gap of 1.1 ± 0.025 eV. An anomalous dispersion in refractive index. The normal dispersion of the refractive index was discussed according to Wemple-DiDomenico single oscillator model. The oscillator energy Eo, dispersion energy Ed, high frequency dielectric constant ∈, lattice dielectric constant ∈L and electronic polarizability α e were estimated. The real ∈1 and imaginary ∈2 parts of dielectric constant were also determined.

Open access
Influence of bath temperature on microstructure and NH3 sensing properties of chemically synthesized CdO thin films

Abstract

Cadmium oxide (CdO) thin films were synthesized using chemical bath deposition (CBD) method from aqueous cadmium nitrate solution. The bath temperatures were maintained at room temperature (25 °C) and at higher temperature (80 °C). The structural studies revealed that the films showed mixed phases of CdO and Cd(OH)2 with hexagonal/monoclinic crystal structure. Annealing treatment removed the hydroxide phase and the films converted into pure CdO with cubic, face centered crystal structure. SEM micrographs of as-deposited films revealed nanowire-like morphology for room temperature deposited films while nanorod-like morphology for high temperature deposited films. However, cube-like morphology was observed after air annealing. Elemental composition was confirmed by EDAX analysis. Band gap energies of the as-deposited films varied over the range of 3 eV to 3.5 eV, whereas the annealed films showed band gap energy variation in the range of 2.2 eV to 2.4 eV. The annealed films were successfully investigated for NH3 sensing at different operating temperatures and at different gas concentrations. The room temperature synthesized film showed a response of 17.3 %, whereas high temperature synthesized film showed a response of 13.5 % at 623 K upon exposure to 24 ppm of NH3.

Open access
Modelling of electronic and optical properties of Cu2SnS3 quantum dots for optoelectronics applications

Abstract

Copper tin sulfide (Cu2SnS3) is a unique semiconductor, whose nanocrystals have attracted researchers’ attention for its tunable energy bandgap and wavelength in visible and near infrared range. Quantum dots which are fabricated from this material are highly suitable for optoelectronics and solar cell applications. This paper discusses the tunable energy bandgap, exciton Bohr radius and wavelength range of wurtzite structure of Cu2SnS3 quantum dots to assess the opportunity to use them in optoelectronics applications. The considerations show that the mole fraction of copper increases as energy bandgap decreases and tunable energy bandgap of this quantum dot material is inversely proportional to the wavelength.

Open access
Production of zinc oxide thin films and crystals in different deposition times and investigation of their structural, optical and electronic properties

Abstract

An aqueous colloidal solution was prepared at 80 °C and pH = 9 from suitable chemical compounds to produce zinc oxide (ZnO) crystals and thin films. The ZnO crystals were grown in the colloidal solution under special conditions. Their micrographs showed ZnO rods with hexagonal structure. The number of the rods, increased over time. The ZnO thin films were produced on glass substrates in the same colloidal solution using the chemical bath deposition (CBD) method in different deposition times. The produced films were post-annealed for about one hour at 400 °C. Crystalline structure, phase transitions and nanostructure of the films were investigated by X-ray diffraction (XRD), scanning electron microscopy (SEM) and atomic force microscopy (AFM). ZnO wurtzite structure was dominant, and by increasing the deposition time, the films became more crystalline. Nanostructure of the films changed from rod to wire and transformed into pyramid-like structures. Also, morphology of the films changed and re-nucleation ocurred. Optical reflectance was measured in the wavelength of 300 nm to 800 nm with a spectrophotometer. Other optical properties and optical band gaps were calculated using Kramers-Kronig relation on reflectivity curves. Second harmonic generation was calculated by Z-scan technique. Nonlinear refraction and real part of susceptibilities were obtained. Both positive and negative nonlinear refractions appeared in the ZnO films. It is important for the use in optoelectronic devices. Electronic properties were assessed by the full potential linearized augmented plane wave (FP-LAPW) method, within density functional theory (DFT). In this approach, the generalized gradient approximation (GGA) was used for the exchange-correlation potential calculation. The band gap structure and density of states were calculated.

Open access
Research on energy absorption properties of open-cell copper foam for current collector of Li-ions

Abstract

Quasi-static uniaxial compressive tests of open-cell copper (Cu) foams (OCCF) were carried out on an in-situ bi-direction tension/compress testing machine (IBTC 2000). The effects of strain rate, porosity and pore size on the energy absorption of open-cell copper foams were investigated to reveal the energy absorption mechanism. The results show that three performance parameters of open-cell copper foams (OCCF), involving compressive strength, Young modulus and yield stress, increase simultaneously with an increase of strain rate and reduce with increasing porosity and pore size. Furthermore, the energy absorption capacity of OCCF increases with an increase of porosity and pore size. However, energy absorption efficiency increases with increasing porosity and decreasing pore size. The finite element simulation results show that the two-dimensional stochastic model can predict the energy absorption performance of the foam during the compressive process. The large permanent plastic deformation at the weak edge hole is the main factor that affects the energy absorption.

Open access
Structural and magnetic studies on Co-Zn nanoferrite synthesized via sol-gel and combustion methods

Abstract

Co–Zn nanocrystalline ferrites with chemical composition Co0:5Zn0:5Fe2O4 were synthesized by sol-gel and combustion methods. The sol-gel method was carried out in two ways, i.e. based on chelating agents PVA and PEG of high and low molecular weights. In auto-combustion method, the ratio of citric acid to metal nitrate was taken as 1:1, while in sol-gel method the chelating agents were taken based on oxygen balance. All the three samples were studied by thermogravimetric and differential thermal analysis for the identification of phase formation and ferritization temperature. The synthesized samples were characterized by powder X-ray diffraction and FT-IR spectroscopy without any thermal treatment. The measured lattice constants and observed characteristic IR absorption bands of the three samples are in good agreement with the reported values showing the formation of a cubic spinel structure. The crystallite sizes of all samples were determined using high intensity peaks and W-H plot. Size-Strain Plot method was also implemented since two of the samples showed low crystallite sizes. The least crystallite size (5.5 nm) was observed for the sample CZVP while the highest (23.8 nm) was observed for the sample CZCA. Cation distribution was proposed based on calculated and observed intensity ratios of selected planes from X ray diffraction data. All structural parameters were presented using experimental lattice constant and oxygen positional parameter, and they correlated with FT-IR results. Magnetic measurements were carried out using vibrating sample magnetometer at room temperature to obtain the characteristic parameters such as saturation magnetization, coercivity, remanence, squareness ratio and Bohr magnetons. Among all, the sample synthesized via citric acid autocombustion method displayed a remarkably higher magnetization of 53 emu/g and the remaining two samples displayed low magnetization values owing to their smaller crystallite sizes.

Open access