ELECTRONIC AND OPTICAL PROPERTIES OF WURTZITE GaN:——A THEORETICAL APPROACH

The band structures of wurtzite GaN(α-GaN) are studied using the nearest and second-nearest neighbour semi-empirical tight-hinding method in sp³ s^* model. The calculated direct fundamental gap of α-GaN is 3.45 eV, which is in good agreement with the experimental data. The density of states and the imaginary pert of dielectric function (ε₂ (ω)) are evaluated to he in the regions - 10.0 - 12 eV and (1.0 - 10.0 eV, respectively. There are mainly three peaks at 6,4, 7,5, 8.4 eV, dominating the ε₂(ω) spectrum. The two components of the ε₂(ω) (i. e. ε_2xy(ω) and ε_2z(ω) ) are also calculated; and the real prat of dielectric function, reflectivity, absorption coefficient, and refractive index are all studied.     

ELECTRONIC AND OPTICAL PROPERTIES OF STRAINED WURTZITE GaN

Band structures of wurtzite GaN (α-GaN) under strains in the region -5%—5% are calculated in a tight-binding framework. The empirical scaling rule has been used for considering the effects of hydroatatic strains. The scaling indexes are determined by fitting the deformation-potential constants with other theoretical values. The band gap at Γ point increases with the absolute value of strains. GaN turns to be of indirect band gap when strains reach 5 %. The density of states and the imaginary part of dialectic function (ε₂(ω)) are studied. Both the shape and energy position of the highest peak in the ε₂(ω) spectrum successively change with the strains. The real part of dielectric/unction, refractive index and the effects of the strains on them are also shown.     

Electronic structure and optical properties of the red and yellow mercuric iodides

With the help of the ab initio full-potential linearized augmented plane wave (FPLAPW) method, calculations of the electronic structure and linear optical properties are carried out for red HgI₂ and yellow HgI₂. It is found that the red HgI₂ has a direct gap of 1.22834 eV and the yellow HgI₂ has an indirect gap of 2.11222 eV. For the red HgI₂, the calculated optical spectra are qualitatively in agreement with the experimental data. Furthermore, the origins of the different peaks of ε ₂ (ω ) are discussed. Our calculated anisotropic dielectric function of the red HgI₂ is a nice match with the experimental results. Our calculated results are able to reproduce the overall trend of the experimental reflectivity spectra. Although no comparable experimental and theoretical results are available, clearly, the above proves the reliability of our calculations, suggesting that our calculations should be convincing for the yellow HgI₂. Finally, the different optical properties are discussed.     

Electronic Structure and Optical Properties of Semiconducting Orthorhombic BaSi2

Full potential linearized augmented plane wave （FPLAPW） method calculations are carried out for semiconducting orthorhombic BaSi2. The optical properties and the origin of the different optical transitions are investigated. Our calculated band gap of 1.0918eV is indirect, which is in good agreement with the experimental result. The bonds between Ba and Si are considered to be electrovalent bond. The anlsotropy in the imaginary part ε2（w） and real part εl（w） of the optical dielectric tensor are analysed. The contributions of various transition peaks are explained from the imagnary part of the dielectric function.     

FIRST-PRINCIPLE SELF-CONSISTENT PSEUDOPOTENTIAL CALCULATION OF THE ELECTRONIC STRUCTURES OF SHORT-PERIOD (GaAs)m(AlAs)n SUPERLATT1CES

With the local density approximation, the band structares of the short-period (GaAs)₁(AlAs)₁ and (GaAs)₂(AlAs)₁ superlattices are calculated by using the first-principle self-consistent pseudopotential method. The results show that the (GaAs)₁(AlAs)₁ superlattice is an indirect semiconductor, and the lowest conduction band state is at point R in the Brillouin zone; the (GaAs)₂(AlAs)₁ superlattice is a direct semiconductor and the lowest conduction band state is at point Γ. The squared matrix elements of transition are calculated. The pressure coefficients of energy gaps of the (GaAs)₁(AlAs)₁ and (GaAs)₂(AlAs)₁ superlattices are calculated and compared with those obtained by hydrostatic pressure experiments.     

Alternating current characterization of nano-Pt(Ⅱ)octaethylporphyrin(PtOEP) thin film as a new organic semiconductor

Alternating current(AC) conductivity and dielectric properties of thermally evaporated Au/Pt OEP/Au thin films are investigated each as a function of temperature(303 K–473 K) and frequency(50 Hz–5 MHz).The frequency dependence of AC conductivity follows the Jonscher universal dynamic law.The AC-activation energies are determined at different frequencies.It is found that the correlated barrier hopping(CBH) model is the dominant conduction mechanism.The variation of the frequency exponent s with temperature is analyzed in terms of the CBH model.Coulombic barrier height Wm,hopping distance Rω,and the density of localized states N(EF) are valued at different frequencies.Dielectric constant ε_1(ω,T) and dielectric loss ε_2(ω,T) are discussed in terms of the dielectric polarization process.The dielectric modulus shows the non-Debye relaxation in the material.The extracted relaxation time by using the imaginary part of modulus(M')is found to follow the Arrhenius law.     

Filamentation-assisted fourth-order nonlinear process in KTP crystal

We present an experimental investigation of a filamentation-assisted fourth-order nonlinear optical process in KTP crystals pumped by intense 1.53~eV (807~nm) femtosecond laser pulses. Femtosecond light pulses at 2.58~eV (480~nm) are generated by the fourth-order nonlinear polarization (P⁴(ω ₂ ) = χ ⁴(ω ₂ ,ω ,ω ,ω ,- ω ₁ )E³(ω )E^* (ω ₁ ), where E(ω ) corresponds to the pump frequency and E(ω ₁ ) to the supercontinuum generated through filamentation). If the system is seeded by a laser beam at ω ₁ or ω ₂ and there are spatial and temporal overlaps with the pump beam, E(ω ₁ ) and E(ω ₂ ) are simultaneously amplified. When the intensity of the seed laser beam exceeds a certain intensity threshold, the contribution of P⁴(ω ) = χ ⁴(ω ,ω ₁ ,ω ₂ ,-ω, - ω )E(ω ₁ )E(ω ₂ )(E^* (ω))² becomes non-negligible, and the amplification weakens. The conversion efficiency from the pump to the signal at 2.58~eV (480~nm) attains to 0.1%.     

Characteristics of high-quality HfSiON gate dielectric prepared by physical vapour deposition

This paper presents a method using simple physical vapour deposition to form high-quality hafnium silicon oxynitride (HfSiON) on ultrathin SiO₂ buffer layer. The gate dielectric with 10? (1?= 0.1 nm) equivalent oxide thickness is obtained. The experimental results indicate that the prepared HfSiON gate dielectric exhibits good physical and electrical characteristics, including very good thermal stability up to 1000℃, excellent interface properties, high dielectric constant (k=14) and low gate-leakage current (I_g=1.9×10^-3A/cm² @V_g=V_fb-1V for EOT of 10?). TaN metal gate electrode is integrated with the HfSiON gate dielectric.The effective work function of TaN on HfSiON is 4.3eV, meeting the requirements of NMOS for the metal gate. And, the impacts of sputtering ambient and annealing temperature on the electrical properties of HfSiON gate dielectric are investigated.     

First-principles study of the optical properties of defect electronic structure and chalcopyrite CdGa2Te4

<正>The electronic and optical properties of the defect chalcopyrite CdGa₂Te₄ compound are studied based on the first-principles calculations.The band structure and density of states are calculated to discuss the electronic properties and orbital hybridized properties of the compound.The optical properties,including complex dielectric function,absorption coefficient,refractive index,reflectivity,and loss function,and the origin of spectral peaks are analysed based on the electronic structures.The presented results exhibit isotropic behaviours in a low and a high energy range and an anisotropic behaviour in an intermediate energy range.     

Density-functional theory investigation of energy gaps and optical properties of Hg1-xCdxTe and In1-xGaxAs

We use a modified Becke-Johnson exchange plus a local density approximation correlation potential within the density functional theory to investigate the electronic structures of Hg_1-xCd_x Te and In_1-xGa_x As with x being 0,0.25,0.5,0.75,and 1.For both of the two series,our calculated energy gaps and dielectric functions （real part ε 1 and imaginary part ε₂） are in agreement with the corresponding experimental results with x being between 0 and 1.The calculated zero-frequency refractive index varies greatly with x for Hg_1-xCd_x Te,but changes little with x for In_1-xGa_x As,which is consistent with the real parts of their dielectric functions.Therefore,this new approach is satisfactory to describe the electronic structures and the optical properties of the semiconductors.     

Stochastic resonance driven by time-modulated correlated coloured noise sources in a single-mode laser

This paper investigates the phenomenon of stochastic resonance in a single-mode laser driven by time-modulated correlated coloured noise sources. The power spectrum and signal-to-noise ratio R of the laser intensity are calculated by the linear approximation. The effects caused by noise self-correlation time τ₁, τ₂ and cross-correlated time τ₃ for stochastic resonance are analysed in two ways: τ₁, τ₂ and τ₃ are taken to be the independent variables and the parameters respectively. The effects of the gain coefficient Γ and loss coefficient K on the stochastic resonance are also discussed. It is found that besides the presence of the standard form and the broad sense of stochastic resonance, the number of extrema in the curve of R versus K is reduced with the increase of the gain coefficient Γ.     

Anisotropic properties of TaS2

The anisotropic properties of 1T- and 2H-TaS2 axe investigated by the density functional theory within the framework of full-potential linearized augmented plane wave method. The band structures of 1T- and 2H-TaS2 exhibit anisotropic properties and the calculated electronic specific-heat coefficient γ of 2H-TaS2 accords well with the existing experimental value. The anisotropic frequency-dependent dielectric functions including the effect of the Drude term are analysed, where the ε^xx（ω） spectra corresponding to the electric field E perpendicular to the z axis show excellent agreement with the measured results except for the ε1^xx（ω） of 1T-TaS2 below the energy level of 2.6 eV which is due to the lack of the enough CDW information for reference in our calculation. Furthermore, based on the values of optical effective mass ratio P of 1T and 2H phases it is found that the anisotropy in 2H-TaS2 is stronger than that in 1T-TaS2.     

Sodium beta-alumina thin films as gate dielectrics for A1GaN/GaN metal-insulator-semiconductor high-electron-mobility transistors

<正>Sodium beta-alumina（SBA） is deposited on AlGaN/GaN by using a co-deposition process with sodium and Al₂O₃ as the precursors.The X-ray diffraction（XRD） spectrum reveals that the deposited thin film is amorphous.The binding energy and composition of the deposited thin film,obtained from the X-ray photoelectron spectroscopy（XPS） measurement,are consistent with those of SBA.The dielectric constant of the SBA thin film is about 50.Each of the capacitance-voltage characteristics obtained at five different frequencies shows a high-quality interface between SBA and AlGaN.The interface trap density of metal-insulator-semiconductor high-electron-mobility transistor（MISHEMT） is measured to be（3.5～9.5）×10¹⁰ cm^-2·eV^-1 by the conductance method.The fixed charge density of SBA dielectric is on the order of 2.7×10¹² cm^-2.Compared with the AlGaN/GaN metal-semiconductor heterostructure high-electronmobility transistor（MESHEMT）,the AlGaN/GaN MISHEMT usually has a threshold voltage that shifts negatively. However,the threshold voltage of the AlGaN/GaN MISHEMT using SBA as the gate dielectric shifts positively from—5.5 V to—3.5 V.From XPS results,the surface valence-band maximum（VBM-E_F） of AlGaN is found to decrease from 2.56 eV to 2.25 eV after the SBA thin film deposition.The possible reasons why the threshold voltage of AlGaN/GaN MISHEMT with the SBA gate dielectric shifts positively are the influence of SBA on surface valence-band maximum （VBM-E_F）,the reduction of interface traps and the effects of sodium ions,and/or the fixed charges in SBA on the two-dimensional electron gas（2DEG）.     

Electronic structure and optical properties of rutile RuO2 from first principles

The systematic trends of electrionic structure and optical properties of rutile (P42 /mnm) RuO2 have been calculated by using the plane-wave norm-conserving pseudopotential density functional theory (DFT) method within the generalised gradient approximation (GGA) for the exchange-correlation potential.The obtained equilibrium structure parameters are in excellent agreement with the experimental data.The calculated bulk modulus and elastic constants are also in good agreement with the experimental data and available theoretical calculations.Analysis based on electronic structure and pseudogap reveals that the bonding nature in RuO2 is a combination of covalent,ionic and metallic bonds.Based on a Kramers-Kronig analysis of the reflectivity,we have obtained the spectral dependence of the real and imaginary parts of the complex dielectric constant (ε1 and ε2,respectively) and the refractive index (n);and comparisons have shown that the theoretical results agree well with the experimental data as well.Meanwhile,we have also calculated the absorption coefficient,reflectivity index,electron energy loss function of RuO2 for radiation up to 30 eV.As a result,the predicted reflectivity index is in good agreement with the experimental data at low energies.     

CALCULATION OF THE FINE STRUCTURE OF OXYGEN-LIKE IONS USING THE POLARIZATION POTENTIAL FUNCTION

We have calculated the forbidden transition energies and magnetic dipole transition probabilities of 2s²2p⁴(³P₁－³P₂) and 2s²2p⁴ (³P₀－³P₁) of oxygen-like isoelectronic sequences (Z=10－32) by a method of polarization potential correction. The transition energies show good agreement with experiment and are much better than the calculations in the literature. These results also illustrate that it is feasible to use the dipole expansion of the polarization potential to deal with some dynamic and non-dynamic effects in the central field approach. The relation of polarizability and cut-off radius with atomic number is discussed. We also give the fitted formula between the polarizability α₁ and atomic number Z as α₁=0.73429-9.56644×10^-4Z+7.43016×10^-5Z^{2-2.53298×10-6Z3+2.08306×10-8Z4.}     

ASYMMETRY PARAMETERS AND DIFFERENTIAL CROSS SECTIONS FOR PHOTOIONIZATION-EXCITATION OF HELIUM

Asymmetry parameter β₂ for photoionization of helium leaving the He⁺ ion in the n=2 level and differential cross sections(DCSs) in the n=2,3,4 levels with photon emission angle θ=90⁰ are provided at photon energies 69-76.8 eV employing the R-matrix method with a 20-term target representation, in which five polarization orbitals \bar{6}l are included. The asymmetry parameter β₂ and the DCS, in the n=2 level in the region of 69-73 eV, are in good agreement with available experimental and theoretical results. Above the n=3 threshold, we present new theoretical results along with measurements. No theoretical and experimental results can be used to compare with the present calculations of the DCSs for photoionization into the He⁺ ion in the n=3,4 levels.     

First-principles calculations of optical properties of Mg2Pb

Based on the density functional theory(DFT),the electronic structures and optical properties of Mg2Pb are calculated by using the local density approximation(LDA)and plane wave pseudo-potential method.The calculation results show that the indirect band gap width of Mg2Pb is 0.02796 eV.The optical properties of Mg2Pb have isotropic characteristics,the static dielectric function of Mg2Pb is1(0)=10.33 and the refractive index is n0=3.5075.The maximum absorption coefficient is 4.8060×105cm 1.The absorption in the photon energy range of 25–40 eV approaches to zero,shows the optical colorless and transparent behaviors.     

The upper critical field in two-band layered superconductors

The upper critical field of clean MgB₂ is investigated using the two-band layered Ginzburg--Landau (GL) theory. The calculated results are fitted to the experimental data of clean MgB₂ crystal very well in a broad temperature range. Based on the GL theory for clean superconductors, a phenomenological theory for dirty superconductor is proposed. Selecting appropriate parameters, two-band layered GL theory is successfully applied to the crystal of Mg(B_1-xC_x)₂ and the neutron irradiation samples of MgB₂.     

First-principles study of the electronic structure and optical properties of cubic Perovskite NaMgF_3

The structural, electronic, and optical properties of cubic perovskite NaMgF3 are calculated by plane-wave pseudopo- tential density functional theory. The calculated lattice constant a0, bulk modulus B0, and the derivative of bulk modulus B~ are 3.872/~, 78.2 GPa, and 3.97, respectively. The results are in good agreement with the available experimental and theo- retical values. The electronic structure shows that cubic NaMgF3 is an indirect insulator with a wide forbidden band gap of Eg = 5.90 eV. The contribution of the different bands is analyzed by total and partial density of states curves. Population analysis of NaMgF3 indicates that there is strong ionic bonding in the MgF2 unit, and a mixture of ionic and weak covalent bonding in the NaF unit. Calculations of dielectric function, absorption coefficient, refractive index, electronic energy loss spectroscopy, optical reflectivity, and conductivity are also performed in the energy range 0 to 70 eV.     

Ab initio study of structural,electronic,thermo-elastic and optical properties of Pt3Zr intermetallic compound

Structural,elastic,electronic and optical properties of the Pt3Zr intermetallic compound are investigated using first principles calculations based on the density functional theory(DFT)within the generalized gradient approximation(GGA)and the local density approximation(LDA).The Pt3Zr compound is predicted to be of cubic L12 and hexagonal D024 structures.The calculated equilibrium ground-state properties(lattice parameters a and c,bulk modulus B and its pressure derivative B',formation enthalpy ΔH)of the Pt3Zr compound,for both cubic and hexagonal phases,show good agreement with the experimental results and other theoretical data.Elastic constants(C11,C12,C13,C33,C44,and C55)are calculated.The predicted elastic properties such as Young's modulus E and shear modulus GH,Poisson ratioν,anisotropic ratio A,Kleinman parameter ξ,Cauchy pressure(C12-C44),ratios B/C44 and B/G,and Vickers hardness Hv indicate the stiffness,hardness and ductility of the compound.Thermal characteristic parameters such as Debye temperature θD and melting temperature Tm are computed.Electronic properties such as density of states(DOS)and electronic specific heat γ are also reported.The calculated results reveal that the Fermi level is on the psedogap for the D024 structure and on the antibonding side for the L12 structure.The optical property functions(real partε1(ω)and imaginary part ε2(ω)of dielectric function),optical conductivity σ(ω),refraction index n(ω),reflectivity R(ω),absorption α(ω)and extinction coefficients k(ω)and loss function L(ω)are also investigated for the first time for Pt3Zr in a large gamme of energy from 0 to 70 eV.