Song-You Wang

Optical properties of cubic Ti3N4, Zr3N4, and Hf3N4

A systematic theoretical study is presented for the electronic, mechanical, and optical properties of cubic Ti3N4, Zr3N4, and Hf3N4 with the Th3P4 structure in the framework of density functional theory. The calculated band structures of Ti3N4, Zr3N4, and Hf3N4 show the indirect band gaps of 0.268, 0.909, and 1.00eV, respectively. Furthermore, the optical properties for all three materials were calculated and analyzed in detail. The calculated results are well consistent with available experimental data. Also, it is shown that all these materials have relatively large static dielectric constants at zero frequency, rendering them potential applications in microelectronic devices.

Experimental and ab initio molecular dynamics simulation studies of liquid Al[subscript 60]Cu[subscript 40] alloy

X-ray diffraction and ab initio molecular dynamics simulation studies of molten Al{sub 60}Cu{sub 40} have been carried out between 973 and 1323 K. The structures obtained from our simulated atomic models are fully consistent with the experimental results. The local structures of the models analyzed using Honeycutt-Andersen and Voronoi tessellation methods clearly demonstrate that as the temperatures of the liquid is lowered it becomes more ordered. While no one cluster-type dominates the local structure of this liquid, the most prevalent polyhedra in the liquid structure can be described as distorted icosahedra. No obvious correlations between the clusters observed in the liquid and known stable crystalline phases in this system were observed.

Linear and ultrafast nonlinear optical response of Ag:Bi2O3 composite films

Silver/bismuth oxide composite thin films with Ag concentration varying from 13.2% to 59.3% were prepared by cosputtering in a multitarget magnetron sputtering system. The absorption spectra of these thin films were measured, and the absorption peaks due to surface plasmon resonance of Ag particles showed a redshift behavior with increasing Ag concentration. By using the femtosecond time-resolved optical Kerr effect technique under 800 nm wavelength, the nonlinear optical properties of these films were investigated. The Kerr signals showed an ultrafast rise, suggesting that the main physical mechanism involved in the optical nonlinearity of Ag:Bi2O3 thin films on the femtosecond scale was the pure electronic contributions. The maximum value of the third-order nonlinear optical susceptibility of Ag:Bi2O3 thin films was 4.1×10−10 esu, and occurred at a Ag concentration of about 35.7%.

Short- and medium-range order in a Zr[subscript 73]Pt[subscript 27] glass: Experimental and simulation studies

The structure of a Zr{sub 73}Pt{sub 27} metallic glass, which forms a Zr{sub 5}Pt{sub 3} (Mn{sub 5}Si{sub 3}-type) phase having local atomic clusters with distorted icosahedral coordination during the primary crystallization, has been investigated by means of x-ray diffraction and combining ab initio molecular-dynamics (MD) and reverse Monte Carlo (RMC) simulations. The ab initio MD simulation provides an accurate description of short-range structural and chemical ordering in the glass. A three-dimensional atomistic model of 18?000 atoms for the glass structure has been generated by the RMC method utilizing both the structure factor S(k) from x-ray diffraction experiment and the partial pair-correlation functions from ab initio MD simulation. Honeycutt and Andersen index and Voronoi cell analyses, respectively, were used to characterize the short- and medium-range order in the atomistic structure models generated by ab initio MD and RMC simulations. The ab initio results show that an icosahedral type of short-range order is predominant in the glass state. Furthermore, analysis of the atomic model from the constrained RMC simulations reveals that the icosahedral-like clusters are packed in arrangements having higher-order correlations, thus establishing medium-range topological order up to two or three cluster shells.

Enhanced magneto-optical Kerr effects and decreased Curie temperature in Co–Mn ferrite thin films

Co–Mn ferrite thin films were prepared on a monocrystalline silicon substrate by a sol–gel process, and the influences of Mn3+ on the microstructure, magnetism, and polar magneto-optical Kerr effects of the as-deposited films were examined. The results reveal that doping of Mn3+ ions could effectively lower the TC of Co ferrite, and the Mn3+ substitution caused enhanced Kerr rotations due to the migration of Co2+ from the octahedral site to the tetrahedral site. A maximum rotation of 2.7° was produced by the stress in the metastable cubic structure of CoFe0.6Mn1.4O4 films.

Annealing effect of linear and nonlinear optical properties of Ag:Bi2O3 nanocomposite films.

Silver nanoparticle/bismuth oxide composite films were deposited by cosputtering and annealed at different temperatures. The X-ray diffraction results demonstrate that the silver and bismuth oxide were well crystallized after 600 degrees C thermal annealing. The linear absorption peaks show a red-shift behavior while increasing annealing temperature. The annealing effect of the third-order nonlinear optical susceptibilities and ultrafast nonlinear optical response of the silver nanoparticles/bismuth oxide composite thin films are investigated using the femtosecond time-resolved optical Kerr effect technique under 800 nm wavelength. The maximum value of chi(3) of Ag:Bi2O3 thin films is 2.1X10 esu, which occurs at an annealing temperature of 600 degrees C. The ultrafast optical response spectra demonstrate the temperature dependence of decay process time.

First-principles investigation of mechanical and electronic properties of MNNi3 (M=Zn, Mg, or Cd)

Mechanical and electronic properties of an antiperovskite-type superconductor ZnNNi3 as well as its isostructural and isovalent counterparts MgNNi3 and CdNNi3 have been studied by using the first-principles calculations. Lattice constant a, bulk modulus B, elastic constants of cubic lattice (C11, C12, and C44), compressibility K, shear modulus G, tetragonal shear modulus G′, effective charges, as well as electronic structures of the three compounds have been calculated. The results show that the lattice constants of the three compounds have a relationship a(ZnNNi3)<a(MgNNi3)<a(CdNNi3), while on the contrary, the order of the bulk modulus is B(CdNNi3)<B(MgNNi3)<B(ZnNNi3), consisting with the tetragonal shear modulus G′. The neighboring Ni and N atoms are prone to form covalent bonds, while the M-Ni/N (M=Zn, Mg, or Cd) favor ionic nature. For the electronic structures, Ni 3d and the hybridization between Ni 3d and N 2p have the most contributions to the total density of states at the Fermi level [N(EF)] for...

Analysis of the Drude model in metallic films

A method, believed to be new, to simulate Drude parameters for collective oscillation of the free carriers in metallic films is proposed. Plasma resonance frequency and relaxation were simulated simultaneously from both the real and the imaginary parts of the dielectric function of a metallic film after consideration of their correlation in the Drude model. As examples, the contributions of the electrons in Ag films and of the free carriers in metallic silicide, NbSi(2) and TaSi(2), films have been studied.

Effects of Al Doping on the Properties of ZnO Thin Films Deposited by Atomic Layer Deposition

The tuning of structural, optical, and electrical properties of Al-doped ZnO films deposited by atomic layer deposition technique is reported in this work. With the increasing Al doping level, the evolution from (002) to (100) diffraction peaks indicates the change in growth mode of ZnO films. Spectroscopic ellipsometry has been applied to study the thickness, optical constants, and band gap of AZO films. Due to the increasing carrier concentration after Al doping, a blue shift of band gap and absorption edge can be observed, which can be interpreted by Burstein-Moss effect. The carrier concentration and resistivity are found to vary significantly among different doping concentration, and the optimum value is also discussed. The modulations and improvements of properties are important for Al-doped ZnO films to apply as transparent conductor in various applications.

Nano-Cr-film-based solar selective absorber with high photo-thermal conversion efficiency and good thermal stability

Optical properties and thermal stability of the solar selective absorber based on the metal/dielectric four-layer film structure were investigated in the variable temperature region. Numerical calculations were performed to simulate the spectral properties of multilayer stacks with different metal materials and film thickness. The typical four-layer film structure using the transition metal Cr as the thin solar absorbing layer [SiO(2)(90nm)/Cr(10nm)/SiO(2)(80nm)/Al (≥100nm)] was fabricated on the Si or K9 glass substrate by using the magnetron sputtering method. The results indicate that the metal/dielectric film structure has a good spectral selective property suitable for solar thermal applications with solar absorption efficiency higher than 95% in the 400-1200nm wavelength range and a very low thermal emittance in the infrared region. The solar selective absorber with the thin Cr layer has shown a good thermal stability up to the temperature of 873K under vacuum atmosphere. The experimental results are in good agreement with the calculated spectral results.