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.     

Structural and optical properties of a-Si1−xCx:H films synthesized by dc magnetron sputtering technique

Hydrogenated amorphous SiC films (a-Si_1−xC_x:H) were prepared by dc magnetron sputtering technique on p-type Si(1 0 0) and corning 9075 substrates at low temperature, by using 32 sprigs of silicon carbide (6H-SiC). The deposited a-Si_1−xC_x:H film was realized under a mixture of argon and hydrogen gases. The a-Si_1−xC_x:H films have been investigated by scanning electronic microscopy equipped with an EDS system (SEM-EDS), X-ray diffraction (XRD), secondary ions mass spectrometry (SIMS), Fourier transform infrared spectroscopy (FTIR), UV-vis-IR spectrophotometry, and photoluminescence (PL). XRD results showed that the deposited film was amorphous with a structure as a-Si_0.80C_0.20:H corresponding to 20 at.% carbon. The photoluminescence response of the samples was observed in the visible range at room temperature with two peaks centred at 463 nm (2.68 eV) and 542 nm (2.29 eV). In addition, the dependence of photoluminescence behaviour on film thickness for a certain carbon composition in hydrogenated amorphous SiC films (a-Si_1−xC_x:H) has been investigated.     

Characterization and properties of ZnO1−xSx alloy films fabricated by radio-frequency magnetron sputtering

A series of ZnO_1−xS_x alloy films (0 ≤ x ≤ 1) were grown on quartz substrates by radio-frequency (rf) magnetron sputtering of ZnS ceramic target, using oxygen and argon as working gas. X-ray diffraction measurement shows that the ZnO_1−xS_x films have wurtzite structure with (0 0 2) preferential orientation in O-rich side (0 ≤ x ≤ 0.23) and zinc blende structure with (1 1 1) preferential orientation in S-rich side (0.77 ≤ x ≤ 1). However, when the S content is in the range of 0.23 < x < 0.77, the ZnO_1−xS_x film consists of two phases of wurtzite and zinc blende or amorphous ZnO_1−xS_x phase. The band gap energy of the films shows non-linear dependence on the S content, with an optical bowing parameter of about 2.9 eV. The photoluminescence (PL) measurement reveals that the PL spectrum of the wurtzite ZnO_1−xS_x is dominated by visible band and its PL intensity and intensity ratio of UV to visible band decrease greatly compared with undoped ZnO. All as-grown ZnO_1−xS_x films behave insulating, but show n-type conductivity for w-ZnO_1−xS_x and maintain insulating properties for β-ZnO_1−xS_x after annealed. Mechanisms of effects of S on optical and electrical properties of the ZnO_1−xS_x alloy are discussed in the present work.     

Electronic structure and optical properties of TbNi5−xCux

In this paper we present theoretical investigation of optical conductivity for intermetallic TbNi_5−xCu_x series. Within the framework of LSDA+U calculations, electronic structure for x=0, 1, 2 is calculated and additionally optical conductivity is obtained. Disorder effects of Cu for Ni substitution on a level of LSDA+U densities of states (DOS) are taken into account via averaging over all possible Cu ion positions in the unit cell for given doping level x. Gradual smoothing of optical conductivity structure at 2 eV together with simultaneous intensity growth at 4 eV corresponds to increase of Cu and decrease of Ni content.     

Fundamental aspects of NOx adsorption on BaO

The nature of NO₂ and nitrite/nitrate pairs adsorbed on BaO has been studied within the density functional theory. Size effects are investigated by comparing results for the BaO molecule, BaO clusters [(BaO)_x, x = 4, 6, 9, 12] and BaO(1 0 0). The adsorption energies show weak dependence on size, which is a manifestation of the fast size convergence of the BaO electronic structure and the local character of the NO₂ adsorption bond. Nitrite/nitrate pair formation is associated with a significant energy gain. For BaO(1 0 0), the stability of the pair is insensitive to the nitrite-nitrate separation, a finding that demonstrates a surface mediated non-local mechanism of molecular pair formation on oxide surfaces. The results have implications for the understanding of NO_x storage and reduction catalysts.     

Structural and surface properties of Si1−xGex thin films obtained by reduced pressure CVD

This paper investigates the structure and surface characteristics, and electrical properties of the polycrystalline silicon-germanium (poly-Si_1−xGe_x) alloy thin films, deposited by vertical reduced pressure CVD (RPCVD) in the temperature range between 500 and 750 °C and a total pressure of 5 or 10 Torr. The samples exhibited a very uniform good quality films formation, with smooth surface with rms roughness as low as 7 nm for all temperature range, Ge mole fraction up to 32% (at 600 °C), textures of 〈2 2 0〉 preferred orientation at lower temperatures and strong 〈1 1 1〉 at 750 °C, for both 5 and 10 Torr deposition pressures. The ³¹P⁺ and ¹¹B⁺ doped poly-Si_1−xGe_x films exhibited always lower electrical resistivity values in comparison to similar poly-Si films, regardless of the employed anneal temperature or implantat dose. The results indicated also that poly-Si_1−xGe_x films require much lower temperature and ion implant dose than poly-Si to achieve the same film resistivity. These characteristics indicate a high quality of obtained poly-Si_1−xGe_x films, suitable as a gate electrode material for submicron CMOS devices.     

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.     

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 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.     

The effect of growth ambient on the structural and optical properties of MgxZn1−xO thin films

Mg_xZn_1−xO (x = 0.0-0.20) thin films have been deposited by sol-gel technique on glass substrates and the effect of growth ambient (air and oxygen) on the structural, and optical properties have been investigated. The films synthesized in both ambient have hexagonal wurtzite structure. The c-axis lattice constant decreases linearly with the Mg content (x) up to x = 0.05, and 0.10 respectively for air- and oxygen-treated films, above which up to x = 0.20, the values vary irregularly with x. The change in the optical band gap values and the ultraviolet (UV) peak positions of Mg_xZn_1−xO films show the similar change with x. These results suggest that the formation of solid solution and thus the structural and optical properties of Mg_xZn_1−xO thin films are affected by the growth ambient.     

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.     

Structural and optical properties of an InxGa1−xN/GaN nanostructure

The structural and optical properties of an In_xGa_1−xN/GaN multi-quantum well (MQW) were investigated by using X-ray diffraction (XRD), atomic force microscopy (AFM), spectroscopic ellipsometry (SE) and photoluminescence (PL). The MQW structure was grown on c-plane (0 0 0 1)-faced sapphire substrates in a low pressure metalorganic chemical vapor deposition (MOCVD) reactor. The room temperature photoluminescence spectrum exhibited a blue emission at 2.84 eV and a much weaker and broader yellow emission band with a maximum at about 2.30 eV. In addition, the optical gaps and the In concentration of the structure were estimated by direct interpretation of the pseudo-dielectric function spectrum. It was found that the crystal quality of the InGaN epilayer is strongly related with the Si doped GaN layer grown at a high temperature of 1090 °C. The experimental results show that the growth MQW on the high-temperature (HT) GaN buffer layer on the GaN nucleation layer (NL) can be designated as a method that provides a high performance InGaN blue light-emitting diode (LED) structure.     

Theoretical investigation of the conduction and valence band offsets of GaAs1−x Nx/GaAs1−yNy heterointerfaces

Theoretical investigations of the conduction band offset (CBO) and valence band offset (VBO) of the relaxed and pseudo-morphically strained GaAs_1−xN_x/GaAs_1−yN_y heterointerfaces at various nitrogen concentrations (x and y) within the range 0-0.05 and along the [0 0 1] direction are performed by means of the model-solid theory combined with the empirical pseudopotential method under the virtual crystal approximation that takes into account the effects of the compositional disorder. It has been found that for y < x, the CBO and VBO have negative and positive signs, respectively, whereas the reverse is seen when y > x. The band gap of the GaAs_1−xN_x over layer falls completely inside the band gap of the substrate GaAs_1−yN_y and thus the alignment is of type I (straddling) for y < x. When y > x, the alignment remains of type I but in this case it is the band gap of the substrate GaAs_1−yN_y which is fully inside the band gap of the GaAs_1−xN_x over layer. Besides the CBO, the VBO and the relaxed/strained band gap of two particular cases: GaAs_1−xN_x/GaAs and GaAs_1−xN_x/GaAs_0.98N_0.02 heterointerfaces have been determined.     

Structural and electrical characterization of SxSe100−x thin films

Thin films of samples of the glassy S_xSe_100−x system with 0 ≤ x ≤ 7.28 have been prepared by thermal evaporation technique at room temperature (300 K). X-ray investigations show that the structure of pure selenium (Se) does change seriously by the addition of small amount of sulphur S ≤7.28%. The lattice parameters were determined as a function of sulphur content. Results of differential thermal analysis (DTA) of the glassy compositions of the system S_xSe_100−x were discussed. The characteristic temperatures (T_g, T_c and T_m) were evaluated. Dark electrical resistivities, ρ, of S_xSe_100−x thin films with different thicknesses from 100 to 500 nm, were measured in the temperature range from 300 to 423 K. Two distinct linear parts with different activation energies were observed. The variation of electrical resistivity of examined compositions has been discussed as a function of the film thickness, temperature and the sulphur content. The application of Mott model for the phonon assisted hopping of small polarons gave the same two activation energies obtained from the resistivity temperature calculations.     

Preparation of five-layered Si/SixGe1−x nano-films by RF helicon magnetron sputtering

Five-layered Si/Si_xGe_1−x films on Si(1 0 0) substrate with single-layer thickness of 30 nm, 10 nm and 5 nm, respectively were prepared by RF helicon magnetron sputtering with dual targets of Si and Ge to investigate the feasibility of an industrial fabrication method on multi-stacked superlattice structure for thin-film thermoelectric applications. The fine periodic structure is confirmed in the samples except for the case of 5 nm in single-layer thickness. Fine crystalline Si_xGe_1−x layer is obtained from 700 °C in substrate temperature, while higher than 700 °C is required for Si good layer. The composition ratio (x) in Si_xGe_1−x is varied depending on the applied power to Si and Ge targets. Typical power ratio to obtain x = 0.83 was 7:3, Hall coefficient, p-type carrier concentration, sheet carrier concentration and mobility measured for the sample composed of five layers of Si (10 nm)/Si_0.82Ge_0.18 (10 nm) are 2.55 × 10⁶ /°C, 2.56 × 10¹² cm⁻³, 1.28 × 10⁷ cm⁻², and 15.8 cm⁻²/(V s), respectively.     

Electrical property of HfOxNy-HfO2-HfOxNy sandwich-stack films

The effects of HfO_xN_y on the electrical property of HfO_xN_y-HfO₂-HfO_xN_y sandwich-stack (signed as SS) films were investigated. Excellent electrical performances were achieved in SS films, with a high dielectric constant of 16 and a low leakage current of ∼2 × 10⁻⁸ A/cm² at 1 MV/cm. Schottky (SK) emission and Frenkel-Poole (PF) emission are found to be the dominant mechanisms for the current conduction behavior. After a long time stress, the flat-band voltage shift in the SS film is much smaller than that in a pure HfO_xN_y film indicating fewer charge traps existed in the SS film. Based on the experiments, the new SS structure is more favorable for the improvement of electrical performances than a pure HfO_xN_y or HfO₂ structure.     

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.     

Investigations on structural and optical properties of Zn1−xGdxS nanoparticles

Zn_1−xGd_xS (x = 0.00, 0.02 and 0.04) nanoparticles were synthesized by facile chemical co-precipitation method using PVP as a surfactant. ZnS nanoparticles could be doped with Gd ions during synthesis without altering the XRD patterns of ZnS. Also, the pattern of the powders showed cubic zincblende structure. The particle size obtained from the XRD studies lies in the range 3-5 nm, whereas from TEM analysis it is 4 nm for x = 0.02 sample. The UV-Vis absorption spectra revealed that Zn_1−xGd_xS nanoparticles exhibit strong confinement effect as the blue shift in the absorption spectra with that of the undoped ZnS. The photoluminescence spectra showed enhanced luminescence intensity and the entry of Gd into host lattice.     

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.