Ca掺杂纤锌矿ZnO电子结构和光学性质的第一性原理研究

采用第一性原理的超软赝势方法,对ZnO、Ca掺杂ZnO的电子结构和光学性质进行了研究。结果表明,能隙宽度随掺杂浓度的增大而增大;掺杂后ZnO的光学性质发生了一些变化,静态介电常数总趋势随着掺杂浓度的增大而减小;与纯ZnO吸收谱相比,Ca掺杂后出现了新吸收峰,吸收边发生蓝移,介电函数虚部也出现了新波峰。     

Aspect ratio dependence of the elastic properties of ZnO nanobelts

The Young's modulus of ZnO nanobelts was measured with an atomic force microscope by means of the modulated nanoindentation method. The elastic modulus was found to depend strongly on the width-to-thickness ratio of the nanobelt, decreasing from about 100 to 10 GPa, as the width-to-thickness ratio increases from 1.2 to 10.3. This surprising behavior is explained by a growth-direction-dependent aspect ratio and the presence of stacking faults in nanobelts growing along particular directions.     

Effect of transition-metal substitution on electronic and mechanical properties of Fe3Al: First-principles calculations

First-principles method based on the density functional theory was introduced to investigate the effect of impurity Cr or Ni on the site preference, mechanical properties of Fe₃Al. Formation enthalpy calculations show that Cr atoms prefer to stay at Fe_I sites while Ni atoms occupy Fe_II sites. Our investigations find that Fe₂NiAl has lower B/G (bulk modulus/shear modulus) and Poisson’s ratio compared to other (Fe_3?yX_y)Al alloys, which turns out to be a brittle alloy. The analysis of density of states and charge population indicate that the plasticity of Fe₃Al can be improved by transition-metal doping.     

First-principles study on electronic properties of SiC nanoribbon

Under the generalized gradient approximation (GGA), the electronic properties are studied for SiC nanoribbon with zigzag edge (ZSiCNR) and armchair edge (ASiCNR) by using the first-principles projector-augmented wave (PAW) potential within the density function theory (DFT) framework. Distinct variation behaviors in band gap are exhibited with increasing ribbon width. The ZSiCNR is metallic except for the thinner ribbons (N _z = 2–4) with small direct band gaps, while the direct band gaps of ASiCNR exhibit sawtooth-like periodic oscillation features and quench to a constant value of 2.359 eV as width N _a increases. The PDOS onto individual atom shows that a sharp peak appeared at the Fermi level for broader ZSiCNR comes from the edge C and Si atoms with H terminations. The charge density contours analysis shows the valence charges are strongly accumulated around C atom, reflecting a significant electron transfer from Si atom to C atom and thus an ionic binding feature. In addition, the Si–H bond is also ionic bond while the C–H bond is covalent bond. The dangling bonds give rise to one (two) flat extra band at the Fermi level for ZSiCNR with either bare C or bare Si edge (for ZSiCNR with bare C and Si edges as well as for ASiCNR with either bare C edge or bare Si edge), except for ASiCNR with bare C and Si edges in which two nearly flat extra bands appear up and below the Fermi level.     

TiN_x电子结构与光学性质的第一性原理计算

利用第一性原理计算了TiNx体系中不同N含量(x=0、0.5、0.6和1)所对应TiNx晶胞结构的电子结构和光学性质。计算结果表明,TiNx均具有典型的金属性,随着N含量的增加,TiNx金属性减弱;精确计算了TiNx(x=0、0.5、0.6和1)晶体的介电函数和反射率函数,得出的计算结果与现有的理论吻合得较好,该结果为TiNx材料在分子原子尺度上的进一步设计及其应用提供了理论依据。     

CrSi2能带结构和光学性质的第一性原理研究

采用基于第一性原理的密度泛函理论（DFT）赝势平面波方法，对CrSi2的能带结构、态密度和光学性质进行了理论计算，能带结构计算表明CrSi2属于一种间接带隙半导体，禁带宽度为0．353eV,其能态密度主要由Cr的3d层电子和Si的3p层电子的能态密度决定；计算了CrSi2的介电函数、反射率、折射率及吸收系数等。经比较，计算结果与已有的实验数据符合较好。     

Diffusion synthesis and electronic properties of Fe-doped ZnO

Fe-doped ZnO was successfully fabricated by thermal in-diffusion of Fe into ZnO crystals. X-ray absorption near edge structure (XANES), photoemission and cathodoluminescence (CL) spectroscopy have been combined to examine the Fe diffusion and its effects on the electronic and optical properties of the crystal. Depth-resolved CL demonstrates that Fe in-diffusion occurs to at least 4 μm depth and results in intense green luminescence, whereas the undoped crystal exhibits only the ZnO near-band-edge emission. XANES and valence-band photoemission show that Fe is incorporated as Fe^2+/3+ ions on substitutional Zn sites. The results suggest that the variation in the CL properties is due to a change in the oxygen vacancy charge state as a result of electron transfer from Fe.     

First-principles study of the electronic,optical and bonding properties in dolomite

The structural, electronic, optical properties and chemical bonding of dolomite CaMg(CO₃)₂ (rhombohedral calcite-type structure) are investigated using plane wave pseudopotential density-functional theory (DFT) method taking the local density approximation (LDA) and the generalized gradient approximation (GGA) as the exchange–correlation energy functional. The structural properties are consistent with the early experimental and theoretical results. The indirect electronic band gap is estimated to be ～5.0 eV, which is less than the optical band gap measured from the fundamental absorption edge of ～6.0 eV. The optical band gap is also consistent with the experimental band gap of similar calcite-type structure. A noticeable difference for the LDA and GGA derived transition peaks and a significant optical anisotropy are observed in the optical spectra. The analysis of electronic density of states, Mulliken charge and bonding population shows the coexistence of covalent and ionic bonding in the dolomite structure and the results are consistent with previous theoretical calculations.     

First-principles calculations of mechanical and thermodynamic properties of YAlO3

First-principles calculations are performed to investigate the crystal structure, electronic properties, the elastic properties, hardness and thermodynamic properties of YAlO₃. The calculated ground-state quantities such as lattice parameter, bulk modulus and its pressure derivative, the band structure and densities of states were in favorable agreement with previous works and the existing experimental data. The elastic constants C_ij, the aggregate elastic moduli (B, G, E), the Poisson’s ratio, and the elastic anisotropy have been investigated. YAlO₃ exhibits a slight elastic anisotropy according to the universal elastic anisotropy index A^U = 0.24. The estimated hardness for YAlO₃ is consistent with the experimental value, and Al–O bond in AlO₆ octahedra plays an important role in the high hardness. The Y–O bonds in YO₁₂ polyhedra exhibit different characteristic. Using the quasi-harmonic Debye model considering the phonon effects, the temperature and pressure dependencies of bulk modulus, heat capacity and thermal expansion coefficient are investigated systematically in the ranges of 0–20 GPa and 0–1300 K.     

Sn掺杂ZnO纳米带的制备及其光致发光性能研究

采用热蒸发法制备了单晶Sn掺杂ZnO纳米带,其中Sn的掺杂含量约为5%(原子分数).X射线衍射(XRD)结果表明Sn掺杂ZnO纳米带为单相纤锌矿结构.X射线光电子能谱(XPS)表明样品中Sn的价态为4+.样品的室温光致发光谱(PL)在445.8nm处存在较强的蓝光发射峰,对其发光机制进行了分析.     

基于梳状分等级结构ZnO纳米带的快速响应VOC气体传感器

通过化学气相沉积法(CVD)合成出梳状分等级结构的ZnO纳米带,使用场发射扫描电子显微镜(SEM)和X射线衍射仪(XRD)对材料组成和结构进行了分析。利用这种材料制备了厚膜型管式气敏元件,并采用静态配气测试系统进行了气敏性能测试。测试结果表明,工作温度大约为225℃时,这种结构的材料对有机挥发性气体(volatile organic compounds,VOC)具有极快的响应和恢复速度,响应时间为2s,恢复时间为3s。最后分析了材料结构对气敏性能的影响。     

Optical,electrical and mechanical properties of Ga-doped ZnO thin films under different sputtering powers

We present the optical, electrical and mechanical properties of Ga-doped zinc oxide (GZO) thin films prepared by radio-frequency (RF) magnetron sputtering at room temperature under different RF powers (80–180 W). The thickness, electron concentration, and electron mobility of the GZO thin film were determined by fitting the visible-to-near-infrared transmittance spectrum of GZO film/glass using the transfer matrix method. The bending force per unit width was measured by a home-made Twyman–Green interferometer with the fast Fourier transform method. The obtained results show that the optical, electrical and mechanical properties of GZO thin film are subject to the RF power. At an RF power of 140 W, the local minimum of bending force per unit width corresponds to the highest electron mobility in GZO thin film. This study demonstrates that the optical, electrical and mechanical properties of GZO thin film can be fully resolved by non-contact optical methods.     

First-principles study of electronic and optical properties of Pbnm orthorhombic SrHfO3

The first-principles calculations were carried out to investigate the electronic and optical properties of Pbnm orthorhombic SrHfO₃. The equilibrium lattice constants of Pbnm orthorhombic SrHfO₃ optimized by the localized density approximation (LDA) are in good agreement with experimental values. Electronic structures of Pbnm orthorhombic SrHfO₃ have been studied throughout the calculations of band structure, densities of states (DOS) and charge densities. The band structure shows that Pbnm orthorhombic SrHfO₃ has direct band gap. The DOS and charge densities of Pbnm orthorhombic SrHfO₃ indicate that bonding between Hf and O is mainly covalent whereas bonding between Sr and O is mainly ionic. The complex dielectric function, refractive index, absorption coefficient, energy-loss spectrum, complex conductivity function and reflectivity of Pbnm orthorhombic SrHfO₃ have been predicted. The imaginary and real parts of the calculated complex dielectric function are consistent with the experimental measurements for the amorphous SrHfO₃.     

First-principles study of electronic and optical properties of cubic perovskite CsSrF3

We present first principles calculations of the electronic, structural and optical properties of the cubic perovskite CsSrF₃ by using the full potential linearized augmented plane wave (FP-LAPW) plus local orbitals method with generalized gradient approximation (GGA) in the frame work of density functional theory. The calculated lattice constant is in a good agreement with the experimental result. The electronic band structure shows that the fundamental band gap is wide and direct at ?? point. The contribution of the different bands was analyzed from the total and partial density of states curves. The charge density plots show strong ionic bonding in Cs-F, ionic and weak covalent bonding between Sr and F. The calculated optical spectra viz., the dielectric function, optical reflectivity, absorption coefficient, real part of optical conductivity, refractive index, extinction coefficient and electron energy loss, are presented for the energy range of 0?C30 eV.     

First-principles study of the structural,elastic and electronic properties of HfTaO3N

HfTaO₃N is an important material in the future industrial applications. However, there are no data in the literature about these analysis. In this paper, structural parameters, elastic, electronic and bonding properties of HfTaO₃N have been investigated using the plane-wave ultrasoft pseudopotential technique based on the first-principles density-functional theory (DFT). These properties of HfTaO₃N have been firstly theoretically predicted, which await experimental confirmation.     

Synthesis and growth mechanism of macroscopic ZnO nanocombs and nanobelts

Macroscopic ZnO nanocombs and nanobelts have been synthesized by thermal evaporation with the catalyst of CuO. The lengths of these nanostructures range from several millimeters to more than one centimeter. The longest one is even beyond 2 cm. It was demonstrated that the nanostructures were affected by the proportion of the reaction mixture, the reaction source and the growth temperature. Our experimental results indicated that CuO plays an important role in the growth of macroscopic nanocombs and nanobelts. Furthermore, a possible growth mechanism of macroscopic nanocombs and nanobelts has been proposed.     

Synthesis and growth mechanism of macroscopic ZnO nanocombs and nanobelts

Macroscopic ZnO nanocombs and nanobelts have been synthesized by thermal evaporation with the catalyst of CuO. The lengths of these nanostructures range from several millimeters to more than one centimeter. The longest one is even beyond 2 cm. It was demonstrated that the nanostructures were affected by the proportion of the reaction mixture, the reaction source and the growth temperature. Our experimental results indicated that CuO plays an important role in the growth of macroscopic nanocombs and nanobelts. Furthermore, a possible growth mechanism of macroscopic nanocombs and nanobelts has been proposed.     

Nanopatterning the electronic properties of gold surfaces with self-organized superlattices of metallic nanostructures

The self-organized growth of nanostructures on surfaces could offer many advantages in the development of new catalysts, electronic devices and magnetic data-storage media. The local density of electronic states on the surface at the relevant energy scale strongly influences chemical reactivity, as does the shape of the nanoparticles. The electronic properties of surfaces also influence the growth and decay of nanostructures such as dimers, chains and superlattices of atoms or noble metal islands. Controlling these properties on length scales shorter than the diffusion lengths of the electrons and spins (some tens of nanometres for metals) is a major goal in electronics and spintronics. However, to date, there have been few studies of the electronic properties of self-organized nanostructures. Here we report the self-organized growth of macroscopic superlattices of Ag or Cu nanostructures on Au vicinal surfaces, and demonstrate that the electronic properties of these systems depend on the balance between the confinement and the perturbation of the surface states caused by the steps and the nanostructures' superlattice. We also show that the local density of states can be modified in a controlled way by adjusting simple parameters such as the type of metal deposited and the degree of coverage.     

Effective mechanical properties of layered rough surfaces

In contact mechanics of layered rough surfaces, found in various systems such as magnetic storage devices and micro/nanoelectromechanical systems, it is of interest to calculate effective elastic modulus and hardness so as to obtain contact parameters using simple analyses for homogeneous surfaces. In this study, effective elastic modulus and hardness of layered rough surfaces are defined on the basis of real area of contact. A numerical model developed by the first author to simulate the contact of layered rough surfaces is used to derive these equations. Completely nondimensionalized empirical equations for these effective mechanical properties are presented. Separate equations are developed for the contact of a single conical asperity on a flat surface, a single spherical asperity on a flat surface, and for multiple asperity contact between two rough surfaces. These equations establish the dependence of effective mechanical properties on indentation depth, layer thickness, hardness and elastic modulus ratios of layer and substrate and surface roughness/asperity geometry. Comparisons of values predicted by the equations with experimentally obtained results are presented. Contact stress contours obtained from this model are analyzed to get a better understanding of the mechanics of contact.