Theoretical investigation of electronic structure and optical response in relation to the transport properties of Ga1−xInxN (x = 0, 0.25, 0.50, 0.75)

The state-of-the-art all-electron FLPAW method and the BoltzTrap software package based on semi-classical theory were adopted to explore the electronic structure and the optical and thermoelectric properties of Ga_1−xIn_xN. Ga_1−xIn_xN is predicted to be a direct band gap material for all values of x. Moreover, the band gap varies between 2.99 eV and 1.95 eV as x changes. Optical parameters such as the dielectric constant, absorption coefficient, reflectivity and refractive index are calculated and discussed in detail. The doping of In plays an important role in the modulation of the optical constants. The static dielectric constant ɛ(0) of Ga_1−xIn_xN was calculated as 3.95, 3.99, 3.99 and 4.03 at x = 0.00, 0.25, 0.50 and 0.75, respectively. The static refractive index is 2.0 for pure Ga_1−xIn_xN at x = 0.00. The thermal properties varied greatly as x fluctuated. The ternary alloy has large values for the Seebeck coefficient and figure of merit at high temperatures and is thus suitable for thermoelectric applications. Pure Ga_1−xIn_xN at x = 0 exhibited ZT = 0.80 at room temperature, and at higher temperatures, the thermal conductivity decreased with increased In doping.     

Doping of polyacetylene by diffusion of iodine

The solubility limit and diffusion coefficient of I₂ in (CH)_x polymer have been measured with a radiotracer technique. The concentration of iodine in the polymer is a function of the surrounding concentration outside the film at equilibrium (free enthalpy of solubility = ? 0.20 eV). The data are consistent with the following mechanism: liquid state diffusion of the solution in between the fibrils and solid state diffusion of iodine inside the fibrils. The macroscopic diffusion coefficient throughout the film is equal to 10^?9cm²sec^?1. These results restrict the present (CH)_x polymer to heterolithic device applications after encapsulation. Monolithic substrate application will require a further inhibition of diffusion.     

Electron and hole injection in metal-oxide-nitride-oxide-silicon structures

The kinetics of electron and hole accumulation in metal-oxide-nitride-oxide-semiconductor structures is studied. Experimental data are compared with a theoretical model that takes into account tunnel injection, electron and hole capture by traps in amorphous silicon nitride SiN_x, and trap ionization. Agreement between experimental and calculated data is obtained for the bandgap width E _g = 8.0 eV of amorphous SiO₂, which corresponds to the barrier for holes Φ_h = 3.8 eV at the Si/SiO₂ interface. The tunneling effective masses for holes in SiO₂ and SiN_x are estimated at m _h ^* ≈ (0.4–0.5)m ₀. The parameters of electron and hole traps in SiN_x are determined within the phonon-coupled trap model: the optical energy W _opt = 2.6 eV and the thermal energy W _T = 1.3 eV.     

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.     

Optical properties of Al-doped CuInSe2 from the first principle calculation

Two kinds of exchange–correlation functional GGA–PBE and HSE06 were used in the first principle method to calculate the complex dielectric function of CuInSe₂ and CuAlSe₂. Compared with experimental data, GGA–PBE functional cannot properly predict dielectric function, while calculated results by HSE06 quantitatively agree with experimental data. With HSE06 functional, optical properties of CuIn_1−xAl_xSe₂ (x=0, 0.25, 0.5, 0.75 and 1) were calculated. As x increases from 0 to 1, within the solar spectrum, the real and the imaginary parts of the dielectric functions reduce, the static dielectric constant decreases from 7 to 5, the absorption coefficient and refractive indices decrease, while the optical band gap increases from 1.07 to 2.61 eV.     

Pressure dependence of the absorption edge for Cd1-xMnxTe

The effect of pressure on the optical absorption edge of mixed crystals Cd_1-xMn_xTe with different manganese concentrations is reported. The observed absorption edge shifts to higher energy with increasing pressure at a rate of α=7?8×10^?3 eV/kbar and a second order coefficient of β=-4×10^?5 eV/kbar² for x<0.5, to lower energy with increasing pressure at a rate of α=-5.0 ×10^?3 eV/kbar for x?0.5. A phase transition occurs for all the samples studied. The absorption edge of the new phase is outside the wavenumber range of the instrument. The physical origins of different pressure coefficients are discussed in the light of the deformation potentials of energy band states and the hybridization of the Mn²⁺ 3d levels with the p-like states in the valence band.     

Small polaron electron transport in reduced CeO2 single crystals

An investigation of the electrical properties of reduced ceria, CeO_2?x, carried out on single crystals, shows that CeO_2?x provides one of the clearest examples of hopping conduction and the small polaron mechanism. Included are conductivity and Seebeck coefficient measurements at constant x, obtained by sealing off the specimen chamber after reduction. The Seebeck coefficient is independent of temperature, suggesting that the number of carriers is constant. On the other hand, the mobility is activated, with activation energy E_h = 0.40 eV at small x and increasing to 0.52 eV at x = 0.25. The results for the mobility preexponential are consistent with the adiabatic theory of small polaron behavior. A puzzling feature of the Seebeck data as a function of x is that, for low x, the data fit the well-known Heikes formula, without a degeneracy factor of 2 for spin. Nevertheless, these data are interpreted to show that the proportion of mobile carriers decreases as x increases, presumably because of the presence of short-range ordered configurations which immobilize some carriers.     

Temperature dependence of the energy gap of MgxZn1−xTe semiconductors alloys

Wavelength-modulation spectroscopy is used to obtain the temperature dependence of the near band gap reflectivity spectrum E_o of Mg_xZn_1?xTe ternary semiconducting alloys. Results are given in the range 80–100 K for the cubic materials: 0〈x〈0.5. The analysis of the line shapes as a function of x and T confirms the hypothesis of an exciton bound to the complex defect associated with zinc vacancy, as ZnTe. The E_o(x) curve is parabolic. The bowing parameter is C=0.45 ± 0.1 eV at 80 K, C=0.6 ± 0.1 eV at 300 K. Within experimental scattering the temperature coefficient dE₀dT is nearly constant with x:-4.5±0.3 × 10^?4eVK^?1. This data is smaller than the value calculated in the literature for ZnTe from pseudo potential method.     

Phototransport effects in polyacetylene, (CH)x

We have made the first comprehensive measurements of the photovoltaic and photoconductivity effects in polyacetylene in that we have extended the spectral range originally covered by Matsui and Nakamura [17] to include the visible region as well. The photovoltaic experiments were done on Schottky barrier junctions formed between AsF₅ lightly-doped p-type trans-(CH)_x and a low work function metal, the first junctions of this type to be produced in semiconducting polyacetylene. The observation of a photovoltaic response threshold at 1.48 eV provides the first definitive measurement of the single-particle band gap in trans-(CH)_x. In addition, we have found the existence of a peak at 1.35 eV in the photoconductivity spectrum of undoped trans-(CH)_x which may be due either to extrinsic sources or to thermal dissociation of a weakly bound Wannier exciton.     

Fundamental optical properties of Cd1-xMnxSe single crystals

The absorption near the fundamental edge of Cd_1-xMn_xSe was measured in the composition range 0<x<0.3 at room and liquid nitrogen temperature with the electric field of the radiation parallel and perpendicular to the hexagonal axis. An exponential dependence of the absorption coefficient versus photon energy was found, and a linear dependence of energy gap E₀ on composition was obtained. The room temperature reflectivity measurements in the energy range 2.5–5.2eV, for two polarization of light were performed, and a linear dependence of the interband transitions energies vs. alloy composition was found.     

Experimental and theoretical studies on dynamic properties of Li ions in LixMn2O4

In order to study the dynamic properties of Li_xMn₂O₄, potential relaxation techniques (PRT) is used to measure the chemical diffusion coefficient of Li_xMn₂O₄. Results are presented for x ranges from x=0.1 to 0.9. They show that the chemical diffusion coefficient at the two-phase coexistent stage near x=0.3 and 0.7 is higher than at the single-phase stage during the insertion and extraction process. Monte Carlo (MC) simulations are also used to simulate the ionic conductivity σ of Li ions in Li_xMn₂O₄ and its dependence as a function of lithium concentration x. The results show an M shaped curve in the plot of ionic conductivity σ versus x when the simulation temperature is 293 K, which confirms the experimental PRT results. The voltage profiles of Li_xMn₂O₄/Li cells were also simulated with different boundary conditions.     

Influence of composition on electrical and optical properties of new chalcogenide thin films from Ge-Se-Tl system

Bulk Ge₂₀Se_80−xTl_x (x ranging from 0 to 15 at%) chalcogenide glasses were prepared by conventional melt quenching technique. Thin films of these compositions were prepared by thermal evaporation, on glass and Si wafer substrates at a base pressure of 10⁻⁶ Torr. X-ray diffraction studies were performed to investigate the structure of the thin films. The absence of any sharp peaks in the X-ray diffractogram confirms that the films are amorphous in nature. The optical constants (absorption coefficient, optical band gap, extinction coefficient and refractive index) of Ge₂₀Se_80−xTl_x thin films are determined by absorption and reflectance measurements in a wavelength range of 400-900 nm. In order to determine the optical gap, the absorption spectra of films with different Tl contents were analyzed. The absorption data revealed the existence of allowed indirect transitions. The optical band gap showed a sharp decrease from 2.06 to 1.79 eV as the Tl content increased from 0% to 15%. It has been found that the values of absorption coefficient and refractive index increase while the extinction coefficient decreases with increase in Tl content in the Ge-Se system. These results are interpreted in terms of the change in concentration of localized states due to the shift in Fermi level. DC electrical conductivity of Ge₂₀Se_80−xTl_x thin films was carried out in a temperature range 293-393 K. The electrical activation energy of these films was determined by investigating the temperature dependence of dc conductivity. A decrease in the electrical activation energy from 0.91 to 0.55 eV was observed as the Tl content was increased up to 15 at% in Ge₂₀Se_80−xTl_x system. On the basis of pre-exponential factor, it is suggested that the conduction is due to thermally assisted tunneling of the carriers in the localized states near the band edges.     

Valence band states of semi-magnetic semiconductors: Cd1-xMnxTe

Valence band electron states of Cd_1-xMn_xTe mixed crystals were determined over the composition range 0?x?0.7 by ultra-violet photoelectron spectroscopy (UPS) and X-ray photoelectron spectroscopy (XPS). A peak at 3.5 eV binding energy (BE) whose magnitude increases with the manganese mole fraction x was identified as originating from the Mn 3d⁵ level. A previously reported structure at 6.5 eV BE was also observed for x>0.4; it is, however, believed to be a satellite of the 3.5 eV peak originating from a shake-up process.     

Infrared absorption spectra of amorphous silicon with gold

We determined the optical constants below the absorption edge of amorphous films of Si_1?xAu_x (x between 0.07 and 0.30) prepared by getter sputtering in argon. In the range 0.15 to 0.5 eV we found that the absorption increased with increasing Au content and could be described by Mott's formula for a.c. conductivity σ(ω) ≈ ω²[In (I₀/ω)]⁴ with I₀ ? 4.5 eV at x = 0.11 and 3.8 eV at x = 0.29; in the range 10–100 K it changed only slightly with temperature. The absorption is interpreted as due to direct transitions involving Au atoms.     

Effect of lattice constant on band-gap energy and optimization and stabilization of high-temperature In x Ga1?x N quantum-dot lasers

We analyze the effect of the lattice constant on the band-gap energy of In _x Ga_1?x N and optimize the structure of the device with a separate-confinement heterostructure. To vary the lattice constants, we change the In molar fraction, which permits us to investigate a wide range of the band gap of the active material employed in diode lasers. In _x Ga_1?x N is a promising active material for high-performance 1.55???m quantum-dot lasers due to its excellent band-gap-energy stability with respect to temperature variations. The band gap of In _x Ga_1?x N decreases from 3.4 to 0.7?eV, and the necessary band gap can be achieved by changing the lattice parameters depending on the device application. It has been found that In_0.86Ga_0.14N can be a promising material for emitting light at a wavelength of 1.55???m.     

The electron trap associated with an anion vacancy in ZnSe and ZnSxSe1−x

A dominant electron trap in ZnSe and ZnS_xSe_1?x has been studied by DLTS. The trap depth of about 0.3 eV is independent of the crystal growth, doped impurities and S mole fraction x in ZnS_xSe_1?x, while the electron-capture cross-section decreases with x. These properties indicate that the electron trap is due to the anion vacancy in ZnSe and ZnS_xSe_1?x.     

Photocatalytic O2 evolution performances of Cd1+xIn2−2xSnxO4 (x=0.1, 0.3, 0.5, 0.7, 1.0) conducting oxides

The conducting oxides solid solutions of Cd_1+xIn_2−2xSn_xO₄ (x=0.1, 0.3, 0.5, 0.7, 1.0) were prepared via a solid state reaction method. The band gaps were estimated to be 2.4 eV for x=1.0, 2.5 eV for x=0.7, 2.6 eV for x=0.5, 2.7 eV for x=0.3 and 2.8 eV for x=0.1. Oxygen could be evolved over Cd₂SnO₄ under the irradiation of Xe-lamp or even visible light (λ>420 nm), while the others could only work in the UV-light range. Raman showed the cation distribution in Cd₂SnO₄ is ordered, while that in the others is disordered. The cations distribution was proposed to be the cause of the difference in photocatalytic O₂-evolution activities.     

Fundamental reflectivity spectra of Hg1−xMnxTe mixed crystals in the 1.7 to 3.5 eV energy range

The room temperature reflectivity coefficient R(E) for the mixed crystals Hg_1?xMn_xTe (x up to 0.57) in the energy range 1.7 to 3.5 eV was investigated. Two distinct maxima E₁ and E₁ + Δ₁ connected with the transitions in the critical points on the [111] direction of the Brillouin zone for the samples with x up to 0.3 and the more diffused structure of R(E) for the samples with x > 0.3 was observed. A quadratic dependence of E₁ and E₁ + Δ₁ transition energy vs alloy composition with x up to 0.3 was found, with bowing coefficient c = 1.21 ± 0.02 and 1.06 ± 0.02 respectively. The energy variation of an additional shoulder probably connected with the e₁ transitions at L point of the Brillouin zone is also reported.     

Electrical conductivity and thermopower in Co<Subscript><Emphasis Type="Italic">x</Emphasis></Subscript> Mn<Subscript>1 − <Emphasis Type="Italic">x</Emphasis></Subscript> S sulfides

This paper reports on the results of investigations into the structural, electrical, and thermoelectrical properties of sulfides Co _x Mn_{1 ? x} S (0 ≤ x ≤ 0.4) in the temperature range 80–950 K. It is established that the thermopower coefficient α decreases significantly with an increase in the cobalt concentration in the lattice of the α-MnS compound. The Co _x Mn_{1 ? x} S compounds with cobalt concentrations in the range 0 ≤ x ≤ 0.3 are semiconductors with hole conduction (α > 0), whereas the compound with x = 0.4 exhibits metallic conduction (α < 0). It is found that the band gap E _g of the compounds under investigation varies in the range from 1.46 eV for α-MnS (x = 0) to 0.26 eV for Co _x Mn_{1 ? x} S (x = 0.4).     

Optical Properties of Nonstoichiometric Tantalum Oxide TaO<Subscript><Emphasis Type="Italic">x</Emphasis></Subscript> (<Emphasis Type="Italic">x</Emphasis> &lt; 5/2) According to Spectral-Ellipsometry and Raman-Scattering Data

Optical properties of amorphous nonstoichiometric tantalum-oxide films of variable composition (TaO_x, x = 1.94–2.51) in the spectral range of 1.12–4.96 eV, obtained by ion-beam sputtering-deposition of metallic tantalum at different partial oxygen pressures (0.53–9.09 × 10^–3 Pa), have been investigated. It is shown by spectral ellipsometry that the character of dispersion of the absorption coefficient and refractive index in TaO_x of variable composition suggests that light-absorbing films with dispersion similar to that in metals are formed at oxygen pressures in the growth chamber below 2.21 × 10^–3 Pa, whereas transparent films with dielectric dispersion are formed at pressures above 2.81 × 10^–3 Pa. According to the data of quantumchemical simulation, the absorption peak at a photon energy of 4.6 eV in TaO_x observed in the absorptioncoefficient dispersion spectrum is due to oxygen vacancy. The peak in the Raman-scattering spectra of TaO_x films with metallic dispersion at frequencies of 200–230 cm^–1 is presumably related to tantalum nanoclusters.