First‑principles study on electronic structure,optical and magnetic properties of rare earth elements X(X=Sc,Y,La,Ce,Eu)doped with two‑dimensional GaSe

The electronic structure,magnetic,and optical properties of two-dimensional(2D)GaSe doped with rare earth elements X(X=Sc,Y,La,Ce,Eu)were calculated using the first-principles plane wave method based on den-sity functional theory.The results show that intrinsic 2D GaSe is a p-type nonmagnetic semiconductor with an indi-rect bandgap of 2.6611 eV.The spin-up and spin-down channels of Sc-,Y-,and La-doped 2D GaSe are symmetric,they are non-magnetic semiconductors.The magnetic moments of Ce-and Eu-doped 2D GaSe are 0.908μ_(B)and 7.163μ_(B),which are magnetic semiconductors.Impurity energy levels appear in both spin-up and spin-down chan-nels of Eu-doped 2D GaSe,which enhances the probability of electron transition.Compared with intrinsic 2D GaSe,the static dielectric constant of the doped 2D GaSe increases,and the polarization ability is strengthened.The ab-sorption spectrum of the doped 2D GaSe shifts in the low-energy direction,and the red-shift phenomenon occurs,which extends the absorption spectral range.The optical reflection coefficient of the doped 2D GaSe is improved in the low energy region,and the improvement of Eu-doped 2D GaSe is the most obvious.

First-Principle Study on the Electronic Structure and Optical Property of New Diluted Magnetic Semiconductor(Y_(0.75)Ca_(0.25))(Cu_(0.75)Mn_(0.25))SO

The band structure,DOSs,and optical properties of(Y_(0.75)Ca_(0.25))(Cu_(0.75)Mn_(0.25))SO,including dielectric function,absorption function,reflection function,and energy loss spectrum were studied by using the first-principles calculation.The calculation results indicate that(Y_(0.75)Ca_(0.25))(Cu_(0.75)Mn_(0.25))SO is a direct bandgap semiconductor with a bandgap of 1.1 eV.The Fermi surface is asymmetric and exhibits spin splitting phenomenon.The new type of dilute magnetic semiconductor(Y_(0.75)Ca_(0.25))(Cu_(0.75)Mn_(0.25))SO exhibits significant light loss around 70 eV,with light reflection gradually increasing after 30 eV,and light absorption mainly occurring around 8-30 eV.These results also provide a basis for the discovery of more types of 1111 phase new dilute magnetic semiconductors in the future.

Optical and electrical properties of BaSnO_(3) and In_2O_(3) mixed transparent conductive films deposited by filtered cathodic vacuum arc technique at room temperature

For the crystalline temperature of BaSnO_(3)(BTO)was above 650℃,the transparent conductive BTO-based films were always deposited above this temperature on epitaxy substrates by pulsed laser deposition or molecular beam epitaxy till now which limited there application in low temperature device process.In the article,the microstructure,optical and electrical of BTO and In_(2)O_(3) mixed transparent conductive BaInSnO_(x)(BITO)film deposited by filtered cathodic vacuum arc technique(FCVA)on glass substrate at room temperature were firstly reported.The BITO film with thickness of 300 nm had mainly In_(2)O_(3) polycrystalline phase,and minor polycrystalline BTO phase with(001),(011),(111),(002),(222)crystal faces which were first deposited at room temperature on amorphous glass.The transmittance was 70%–80%in the visible light region with linear refractive index of 1.94 and extinction coefficient of 0.004 at 550-nm wavelength.The basic optical properties included the real and imaginary parts,high frequency dielectric constants,the absorption coefficient,the Urbach energy,the indirect and direct band gaps,the oscillator and dispersion energies,the static refractive index and dielectric constant,the average oscillator wavelength,oscillator length strength,the linear and the third-order nonlinear optical susceptibilities,and the nonlinear refractive index were all calculated.The film was the n-type conductor with sheet resistance of 704.7Ω/□,resistivity of 0.02Ω⋅cm,mobility of 18.9 cm2/V⋅s,and carrier electron concentration of 1.6×10^(19) cm^(−3) at room temperature.The results suggested that the BITO film deposited by FCVA had potential application in transparent conductive films-based low temperature device process.

First principles study on the structural, electronic and optical properties of diluted magnetic semiconductors Zn1-xCoxX （X=S, Se, Te）

The electronic and optical properties of zincblende ZnX（X=S, Se, Te） and ZnX：Co are studied from density functional theory （DFT） based first principles calculations. The local crystal structure changes around the Co atoms in the lattice are studied after Co atoms are doped. It is shown that the Co-doped materials have smaller lattice constant （about 0.6%-0.9%）. This is mainly due to the shortened Co-X bond length. The （partial） density of states （DOS） is calculated and differences between the pure and doped materials are studied. Results show that for the Co-doped materials, the valence bands are moving upward due to the existence of Co 3d electron states while the conductance bands are moving downward due to the reduced lattice constants. This results in the narrowed band gap of the doped materials. The complex dielectric indices and the absorption coefficients are calculated to examine the influences of the Co atoms on the optical properties. Results show that for the Co-doped materials, the absorption peaks in the high wavelength region are not as sharp and distinct as the undoped materials, and the absorption ranges are extended to even higher wavelength region.

Electronic Structure Magnetic Properties and Optical Properties of Co-doped AIN from First Principles

The electronic structure, magnetic properties, and optical properties of Co-doped AIN are investigated based upon the Perdew-Burke-Ernzerhof form of generalized gradient approximation within the density functional theory. The band gaps narrowing of AI1-x Cox N are found with the increase of Co concentrations. The analyses of the band structures and density of states show that AI1-xCoxN alloys exhibit a halfometallie character. Moreover, we have succeeded in demonstrating that Co doped AIN system in x = 0.125 is always antiferromagnetie, which is in good agreement with the experimental results. Besides, it is shown that the insertion of Co atom leads to redshift of the optical absorption edge. Finally, the optical constants of pure A1N and AI1-xCoxN alloy, such as loss function, refractive index and reflectivity, are discussed.

Ab-initio studies of the structural,electronic,optical and magnetic properties of DyMg intermetallic compound

Structural,electronic,optical and magnetic properties of DyMg intermetallic compound are calculated by using the full potential linearized augmented plane wave(FP-LAPW)method employing density functional theory(DFT).The obtained optimized equilibrium lattice constant in stable structure of DyMg(B2 phase)with spin polarized calculations is 7.107 Bohr and that without spin polarized calculations is 7.115 Bohr.The electronic band structure and density of states plots show metallic character of DyMg.The energy-dependent components of dielectric function,refractive index,extinction coefficient,absorption spectra,optical conductivity,energy loss spectra and reflectivity are reported in the energy range 0–20 eV.In DyMg maximum absorption is observed in the range 4–11 eV.The highest optical conductivity peak is observed near 0.78 eV(1589.5409 nm)and maximum energy loss occurs at 11.90 eV which corresponds to~2.8 Hz in ultraviolet region.The obtained total magnetic moment shows that its value decreases with the increase in lattice parameter.

Structural,electronic,optical,and magnetic properties of Co-doped Cu2O

We investigate the magnetic properties of Co-doped Cu_2O. We studied first the electronic and structural properties of Cu_2O using the optimization of the lattice constant which is 4.18 . The calculated gap is found between 0.825 eV and1.5 eV, these values are in good agreement with the experimental results. The Co atoms are inserted in Cu_2O by means of the density functional theory（DFT） using LSDA, LSDA ＋U, and LSDA ＋ MBJ approximations in the WIEN2 k code, based on the supercell model by setting up 12, 24, and 48 atoms in（1×1 × 2）,（1 × 2 × 2）, and（2 × 2×2） supercells respectively with one or two copper atoms being replaced by cobalt atoms. The energy difference between the ferromagnetic and antiferromagnetic coupling of the spins located on the substitute Co has been calculated in order to obtain better insight into the magnetic exchange coupling for this particular compound. The studied compound exhibits stable integer magnetic moments of 2 μBand 4 μBwhen it is doped with 2 atoms of Co. Optical properties have also been worked out. The results obtained in this study demonstrate the importance of the magnetic effect in Cu_2O.

Interesting Magnetic and Optical Properties of ZnO Co-doped with Transition Metal and Carbon

Magnetic and optical properties of ZnO co-doped with transition metal and carbon have been investigated using density functional theory based on first-principles ultrasoft pseudopoten- tial method. Upon co-doping with transition metal （TM） and carbon, the calculated results show a shift in the Fermi level and a remarkable change in the covalency of ZnO. Such cases energetically favor ferromagnetic semiconductor with high Curie temperature due to p-d exchange interaction between TM ions and holes induced by C doping. The total en- ergy difference between the ferromagnetic and the antiferromagnetic configurations, spatial charge and spin density, which determine the magnetic ordering, were calculated in co-doped systems for further analysis of magnetic properties. It was also discovered that optical prop- erties in the higher energy region remain relatively unchanged while those at the low energy region are changed after the co-doping. These changes of optical properties are qualitatively explained based on the calculated electronic structure. The validity of our calculation in comparison with other theoretical predictions will further motivate the experimental inves- tigation of （TM, C） co-doped ZnO diluted magnetic semiconductors.

Effect of annealing treatment on the structural, optical, and electrical properties of Al-doped ZnO thin films

Highly conductive and transparent Al-doped ZnO （AZO） thin films were prepared from a zinc target containing Al （1.5 wt.%） by direct current （DC） and radio frequency （RF） reactive magnetron sputtering. The structural, optical, and electrical properties of AZO films as-deposited and submitted to annealing treatment （at 300 and 400℃, respectively） were characterized using various techniques. The experimental results show that the properties of AZO thin films can be further improved by annealing treatment. The crystallinity of ZnO films improves after annealing treatment. The transmittances of the AZO thin films prepared by DC and RF reactive magnetron sputtering are up to 80% and 85% in the visible region, respectively. The electrical resistivity of AZO thin films prepared by DC reactive magnetron sputtering can be as low as 8.06 x 10-4 Ωcm after annealing treatment. It was also found that AZO thin films prepared by RF reactive magnetron sputtering have better structural and optical properties than that prepared by DC reactive magnetron sputtering.

Effect of Boron Content on the Microstructure and Magnetic Properties of Non-oriented Electrical Steels

The effects of boron content in the range of 0-0.0082 wt%, on the inclusion type, microstructurc, texture and magnetic properties of non-oriented electrical steels have been studied. After final annealing, the addition of excess boron（w（B0〉0.004 1 wt%） led to the formation of Fe2B particles. As boron content increased, grain size increased and reached a maximum in steel with 0.004 1 wt% boron. Furthermore, steel containing 0.004 1 wt% boron had the strongest { 100} fiber texture, Goss texture and the weakest { 111 } fiber texture among the five tested steels. Flux density firstly rapidly increased and then suddenly decreased with increasing boron content and reached a maximum in steel with 0.004 1 wt% boron. Conversely, core loss first sharply decreased and then abruptly increased with the increase of boron content and reached a minimum in steel containing 0.004 1 wt% boron. Steel containing 0.004 1 wt% boron obtained the best magnetic properties, predominantly through the development of optimum grain size and favorable texture.

Optical and magnetic properties of porous anodic alumina films embedded with Co nanowires

A simple method to tune the optical properties of porous anodic alumina （PAA） films embedded with Co nanowires （PAA@Co nanocomposite films） is reported in this paper. The films exhibit vivid structural colors and magnetic properties. The optical properties of the films can be effectively tuned by adjusting the thickness of the PAA template. The deposition of Co nanowires greatly increases the color saturation of the PAA films. The theoretical results of the changes in structural color according to the Bragg-Snell formula are consistent with the experimental results. PAA@Co films can be used in many areas, including decoration, display, and multifunctional anti-counterfeiting applications.

Optical and Electrical Properties of ZnO/CdO Composite Thin Films Prepared by Pulse Laser Deposition

ZnO/CdO composite films with different CdO contents are obtained by pulse laser deposition technique. The structural, optical and electrical properties of the composite [liras are investigated by x-ray diffraction, photolu- minescence and electrical resistivity measurements, respectively. The results show that the UV emission is at a constant peak position in the photoluminescence spectra. Meanwhile, their electrical resistivity decreases to very low level approaching to the value of the CdO film, which can be explained by the Matthiessen composite rule for resistivity. The peculiarity of low resistivity and high transnlittance in the visible region enables these Rims suitable for optoelectronic device fabrication.

Optical and electrical properties of TiO_2/Au/TiO_2 multilayer coatings in large area deposition at room temperature

TiO2/Au/TiO2 multilayer thin films were deposited at polymer substrate at room temperature using dc （direct current） magnetron sputtering method. By varying the thickness of each layer, the optical and electrical properties of the TiOz/Au/TiO2 multilayer films can be tailored to suit different applications. The thickness and optical properties of the Au layer and the quality of the Au-dielectric interfaces are critical for the electrical and optical performance of the Au-dielectric multilayer thin films. At the thickness of 8 rim, the Au layer forms a continuous structure having the lowest resistivity and it must be thin for high transmittance. The multilayer stack can be optimized to have a sheet resistance of 6 D./sq. at a transmittance over 80% at 680 nm in wavelength. The peak transmittance shifts towards the long wavelength region when the thickness of the two TiO2 （upper and lower） layers increases. When the film thickness of the two TiO2 film is 45 nm, a high transmittance value is obtained for the entire visible light wavelength region.

Effects of dopant content on optical and electrical properties of In_2O_3: W transparent conductive films

The In 2 O 3 : W (IWO) films with different W content were deposited on glass substrate using direct current sputtering method. The structure, surface morphology, and optical and electrical properties were investigated. Results showed that both the carrier concentration and carrier mobility were increased with the doping of W. The IWO film with the lowest resistivity of 1.0×10 3 cm, highest carrier mobilityof 43.7 cm 2 V 1 s 1 and carrier concentration of 1.4×10 20 cm 3 was obtained at the content of 2.8 wt.%. The average optical transmittance from 300 nm to 900 nm reached 87.6%.

Synthesis of NiMoO_4 nanoparticles by sol-gel method and their structural,morphological,optical,magnetic and photocatlytic properties

Nickel molybdate(NiMoO4)nanoparticles(NPs)were synthesized by sol-gel method.Utilizing water as solvent providescrystalline nanostructures.These nanocrystals were structurally characterized by X-ray diffraction,energy dispersive X-ray analysis(EDX),and Fourier transform infrared spectra.Compositional stoichiometry was confirmed by EDX technique.The size and shapewere observed by scanning electron microscopy(SEM)and transmission electron microscope(TEM).It was found that the obtainedNPs were pure and single phase crystalline with monoclinic structure.The optical properties were studied by ultraviolet-visiblediffuse reflectance spectroscopy(UV-Vis-DRS)and photoluminescence(PL)measurements at room temperature.The magneticproperties were studied by vibrating sample magnetometer(VSM)and results showed superparamagnetic behavior of the obtainednanoparticles.Photocatalytic activity of NiMoO4was studied.The photocatalytic activity of NiMoO4was enhanced with the additionof TiO2.The catalysts NiMoO4,TiO2and NiMoO4-TiO2nanocomposites(NC)were tested for photocatalytic degradation(PCD)of4-chlorophenol(4-CP).It was found that PCD efficiency of NiMoO4-TiO2NC was higher than that of pure NiMoO4and TiO2.

Effect of chromium substitution on structural, electrical and magnetic properties of NiZn ferrites

Ni0.5Zn0.5Fe2-xCrxO4(0≤x≤0.5)ferrites were successfully prepared by conventional solid state reaction method to investigate the effect of chromium substitution on the structural,electrical and magnetic properties.X-ray powder diffraction results demonstrate that all the prepared samples are well crystallized single-phase spinel structures without secondary phase.As chromium concentration increases,the lattice parameter and crystallite size gradually decrease.The magnetic measurement indicates that saturation magnetization is substantially suppressed by Cr3+doping,changing from 73.5 A·m2/kg at x=0 to 46.3 A·m2/kg at x=0.5.While the room-temperature electrical resistivity is more than four orders of magnitude enhanced by Cr3+substitution,reaching up to 1.1×108Ω·cm at x=0.5.The dielectric constant monotonously decreases with rising frequency for these ferrites,showing a normal dielectric dispersion behavior.The compositional dependence of dielectric constant is inverse with that of electrical resistivity,which originates from the reduced Fe2+/Fe3+electric dipole number by doping,indicating inherent correlation between polarization and conduction mechanism in ferrite.

Preparation and Effect of Oxygen Annealing on the Electrical and Magnetic Properties of Epitaxial (0001) Zn_(1-x)Co_xO Thin Films

Epitaxial （0001）-oriented Zn1-xCoxO （x= 0.01, 0.05 and 0.1） thin films were grown on c-sapphire substrates by pulsed laser deposition. The XRD analysis, optical transmittance and XPS measurements revealed that the Co2＋ substituted Zn2＋ ions were incorporated into the lattice of ZnO in Zn1-xCoxO thin films. The electrical properties measurements revealed that the Co concentration had a non- monotonic influence on the electrical properties of the Zn1-xCoxO thin films due to the defects resulted from imperfections induced by Co substitution. The resistivity remarkably increased and the carrier concentration remarkably decreased in Zn1-x CoxO thin films after oxygen annealing at 600 ℃ under 15 Pa O2 pressure for 60 mins. Room-temperature ferromagnetic was observed and the ferromagnetic Co amount was smaller than the nominal Co concentration for Zn1-xCoxO samples before oxygen annealing. After oxygen annealing, the Zn1-x CoxO thin films exhibited paramagnetic behavior. It is suggested that the room-temperature ferromagnetic ofZn1-x CoxO thin films may attribute to defects or carriers induced mechanism.

Synthesis, Electrical and Magnetic Properties of Fe304 Doped by Dy^3＋

The Dy^3＋ -doped Fe3O4 samples were synthesized by sol-gel method, and the effects of dopant on the electrical and magnetic properties were investigated. According to XRD analysis, the high concentration doping of dysprosium ions in Fe3O4 can not be obtained due to the difference of ionic radius, and Fe^3 ＋ ions are replaced by only a small amount of dysprosium ions. The magnetic property was characterized by VSM. The substitution results in the change of saturation magnetization, which may be due to the complex effects of increasing magnetization resulted from Dy^3＋ substitution and decreasing magnetization resulted from the impurity. The electrical property was characterized by four-probe method. With the increasing eoped content, magnetoresistance also increases, then decreases, and increases again. The spin-polarization of doped samples is lower than that of Fe3O4. Lower spin-polarization results in lower tunneling magnetoresistance. Fortunately, barrier was obtained by the second phase at the same time when sample was synthesized. The increase of appropriate barrier height leads to the change of tunneling magnetoresistance.

Comparisons of electrical and optical properties between graphene and silicene A review

Two-dimensional （2D） metamaterials are considered to be of enormous relevance to the progress of all exact sciences. Since the discovery of graphene, researchers have increasingly investigated in depth the details of electrical/optical proper- ties pertinent to other 2D metamaterials, including those relating to the silicene. In this review are included the details and comparisons of the atomic structures, energy diagram bands, substrates, charge densities, charge mobilities, conductivities, absorptions, electrical permittivities, dispersion relations of the wave vectors, and supported electromagnetic modes related to graphene and silicene. Hence, this review can help readers to acquire, recover or increase the necessary technological basis for the development of more specific studies on graphene and silicene.

Effect of compensation doping on the electrical and optical properties of mid-infrared type-II InAs/GaSb superlattice photodetectors

This paper presents a theoretical study on the electrical and optical properties of mid-infrared type-II InAs/GaSb superlattices with different beryllium concentrations in the InAs layer of the active region. Dark current, resistancearea product, absorption coefficient and quantum efficiency characteristics are thoroughly examined. The superlattice is residually n-type and it becomes slightly p-type by varying beryllium-doping concentrations, which improves its electrical performances. The optical performances remain almost unaffected with relatively low p-doping levels and begin to deteriorate with increasing p-doping density. To make a compromise between the electrical and optical performances, the photodetector with a doping concentration of 3 ×10^15 cm-3 in the active region is believed to have the best overall performances.