Electronic Structure and Optical Properties of La-Doped SrTiO3 and Sr2TiO4 by Density Function Theory

The effect of La doping on the electronic structure and optical properties of SrTiO₃ and Sr₂TiO₄ is investigated by the first-principles calculation of plane wave ultrasoft pseudopotential based on the density function theory (DFT). The calculated results reveal that the electron doping in the case of Sr_0.875La_0.125TiO₃ and Sr_1.875La_0.125TiO₄ can be described within the rigid band model. The La³⁺ ions fully acts as electron donors in Sr_0.875La_0.125TiO₃ and Sr_1.875La_0.125TiO₄ systems and the Fermi level shifts further into the conduction bands (CBs) for Sr_1.875La_0.125TiO₄ compared to Sr_0.875La_0.125TiO₃. The two systems exhibit n-type degenerate semiconductor features. At the same time, the density of states (DOS) of the two systems shift towards low energies and the optical band gaps are broadened. The Sr_1.875La_0.125TiO₄ is highly transparent with the transmittance about 90% in the visible range, which is larger than that of Sr_0.875La_0.125TiO₃(85%). The wide band gap, small transition probability and weak absorption due to the low partial density of states (PDOS) of impurity in the Fermi level result in the optical transparency of the films...     

Effect of TiO2 Nanotubes on Polymer-Fullerene Bulk Heterojunction Solar Cells

We investigate the photovoltaic properties of hybrid organ/c solar cell based on the blend of poly[2-methoxy-5-（2- ethylhexoxy-l,4-phenylenevinylene） （MEH-PPV）, C60 and titanium dioxide （TiO2） nanotubes. In comparison of the composite devices with different TiO2：[MEH-PPV ＋C60] weight ratios of lw$.% （D1-1）, 2wt.% （D1-2）, 3wt.% （D1-3）, 5wt.% （D1-4）, 10wt.% （D1-5） and 20wt.% （D1-6）, it is found that the device Dl-a exhibits the best performance. The conversion efficiency is improved by a factor of 3 compared with the MEH-PPV：C60 device.     

Modelling and Optimization for Deposition of SiOxNy Films by Radio-Frequency Reactive Sputtering

SiOxNy films are deposited by reactive sputtering from a Si target in Ar/O2/N2 atmospheres. In order to achieve the control of film composition and to keep a high deposition rate at the same time, a new sputtering model based on Berg＇s work is provided for the condition of double reactive gases. Analysis based on this model shows that the deposition process can easily enter the target-poisoning mode when the preset gas flow （N2 in this work） is too high, and the film composition will change from nitrogen-rich to SiO2-like with the increase of oxygen supply while keeping the N2 supply constant. The modelling results are confirmed in the deposition process of SiOxNy. Target self-bias voltages during sputtering are measured to characterize the different sputtering modes. FTIR-spectra and dielectric measurements are used to testify the model prediction of composition. Finally, an optimized sputtering condition is selected with the O2/N2 flow ratio varying from 0 to I and N2 supply fixed at I sccm. Average deposition rate of 17nm/min is obtained under this selected condition, which has suggested the model validity and potential for industry applications.     

Acceptor Concentration Effects on Photovoltaic Response in the La1-xSrxMnO3/SrNbyTi1-yO3 Heterojunction

Photovoltaic response in the heterojunction of La1-x SrxMnO3/SrNby Ti1-yO3 （LSMO/SNTO） is analyzed theoretically based on the drift-diffusion model. It is found that the decrease of acceptor concentration in the La1-xSrxMnO3 layer of hereto junction can increase the peak value of photovoltaic signal and the speed of photovoltaic response, whereas the changing of donor concentration in the SrNby Ti1-yO3 layer has no such evident effect. Furthermore, the result also indicates that the modulation of Sr doping in La1-xSrxMnO3 is an effective method to accommodate the sensitivity and the speed of photovoltaic response for LSMO/SNTO photoelectric devices.     

Properties of AlyGa1-yN/AlxGa1-xN/AlN/GaN Double-Barrier High Electron Mobility Transistor Structure

Electrical properties of Al_yGa_1-yN/Al_xGa_1-xN/AlN/GaN structure are investigated by solving coupled Schrödinger and Poisson equation self-consistently. Our calculations show that the two-dimensional electron gas (2DEG) density will decrease with the thickness of the second barrier (Al_yGa_1-yN) once the AlN content of the second barrier is smaller than a critical value y_c, and will increase with the thickness of the second barrier (Al_yGa_1-yN) when the critical AlN content of the second barrier y_c is exceeded. Our calculations also show that the critical AlN content of the second barrier y_c will increase with the AlN content and the thickness of the first barrier layer (Al_xGa_1-xN).     

Transport Behaviour of La0.8Sr0.2AlO3 Thin Film on Oxygen Deficient SrTiO3 Substrate

La_0.8Sr_0.2AlO₃ (LSAO) thin films are grown on SrTiO₃ (STO) and MgO substrates by laser molecular beam epitaxy. The LSAO thin film on oxygen deficient STO substrate exhibits metallic behaviour over the temperature range of 80--340K. The optical transmittance spectrum indicates that theLSAO thin films on MgO substrate are insulating at room temperature. The transport properties of LSAO thin films on STO substrates deposited in different oxygen pressure are compared. Our results indicate that oxygen vacancies in STO substrates should be mainly responsible for the transport behaviour of LSAO thin films.     

High-Temperature Characteristics of Ti/Al/Ni/Au Ohmic Contacts to n-GaN

We present the high-temperature characteristics of Ti/Al/Ni/Au（15 nm/220 nm/40 nm/50 nm） multiplayer contacts to n-type GaN （Nd = 3.7 × 10^17 cm^-3, Nd = 3.0 × 10^18 cm^-3）. The contact resistivity increases with the measurement temperature. Furthermore, the increasing tendency is related to doping concentration. The higher the doped, the slower the contact resistivity with decreasing measurement temperature. Ti/Al/Ni/Au ohmic contact to heavy doping n-GaN takes on better high temperature reliability. According to the analyses of XRD and AES for the n-GaN/Ti/Al/Ni/Au, the Au atoms permeate through the Ni layer which is not thick enough into the AI layer even the Ti layer.     

纳米氧化钛团聚结构的研究

爆轰形成的高温、高压持续时间短,使得新生的氧化钛来不及长成较大的晶粒,只能形成大量的类球形纳米微粒。在潮湿的爆生气体环境中,这些纳米氧化钛颗粒间的相互作用(如碰撞、摩擦、挤压、渗透和粘附等)比较剧烈,极易聚集成团聚体。初步分析了以硫酸氧钛为钛源、采用爆轰法合成的纳米氧化钛的团聚结构和分散形态,对经过加热至500℃、保温1 h热处理后的纳米氧化钛的团聚结构也进行了分析。研究结果表明:用爆轰法合成的纳米氧化钛存在软团聚和硬团聚两种形式,而经过热处理(500℃、1 h)的纳米氧化钛的团聚程度得到了一定的改善。此外,还分析了纳米粉体的特性、爆轰特点和爆生气体环境等因素对产生纳米氧化钛团聚结构的影响。     

Element Substitution Effect in Transition Metal Oxypnictide Re(O1-xFx)TAs (Re=rare earth, T=transition metal)

Different element substitution effects in transition metal oxypnictide Re(O_1-xF_x)TAs, with Re=La, Ce, Nd, Eu, Gd, Tm, T=Fe, Ni, Ru, are studied. Similarto the La- or Ce-based systems, we find that the pure NdOFeAs shows a strong resistivity anomaly near 145K, which is ascribed to the spin-density-wave instability. Electron doping by F increases T_c to about 50K. While in the case of Gd, Tc is reduced below 10K. The tetragonal ZrCuSiAs-type structure could not be formed for Eu or Tm substitution in our preparing process. For the Ni-based case, although both pure and F-doped LaONiAs are superconducting, no superconductivity is found when La is replaced by Ce in both the cases, instead a ferromagnetic ordering transition is likely to form at low temperature in the undoped sample. We also synthesize LaO_1-xF_xRuAs and CeO_1-xF_xRuAs compounds. The metallic behaviour is observed down to 4K.     

Preparation and photocatalytic activity of nitrogen-doped TiO2 hollow nanospheres

TiO₂ hollow nanospheres were prepared using silicon oxide as a template. N-doped titanium oxide hollow spheres, TiO_2−xN_x were synthesized by reacting TiO₂ hollow spheres with thiourea at 500 °C. XRD and XPS data showed that oxygen was successfully substituted by nitrogen through the nitrogen-doping reaction, and finally N-doped TiO₂ hollow spheres were formed. The N-doped TiO₂ hollow spheres showed new absorption shoulder in visible light region so that they were expected to exhibit photocatalytic activity in the visible light. The photocatalytic activity of N-doped TiO₂ hollow spheres under visible light was similar to that of normal spherical TiO_2−xN_x in spite of the structural difference.     

Effect of N2 ion flux on the photocatalysis of nitrogen-doped titanium oxide films by electron-beam evaporation

Nitrogen-doped titanium oxide (TiO_xN_y) films were prepared with ion-assisted electron-beam evaporation. The nitrogen (N) incorporated in the film is influenced by the N₂ flux modulated by the N₂ flow rate through an ion gun. The TiO_xN_y films have the absorption edge of TiO₂ red-shifted to 500 nm and exhibit visible light-induced photocatalytic properties in the surface hydrophilicity and the degradation of methylene blue. The structures and states of nitrogen in the films are investigated by X-ray diffraction patterns (XRD), and X-ray photoelectron spectroscopy (XPS) and related to their visible light-induced photocatalytic properties. The results indicate that the substitutional N in anatase TiO₂ can induce visible light photocatalysis. The substitutional N is readily doped by the energetic nitrogen ions from the ion gun. The best photocatalytic activity is obtained at the largest N loading about 5.6 at.%, corresponding to the most substitutional N in anatase TiO₂. The film exhibits the degradation of methylene blue with a rate-constant (k) about 0.065 h⁻¹ and retaining 7° water contact angle on the surface under visible light illumination.     

A Closed-Form Model for Position-Dependent Potential across the Channel in DG-MOSFETs

A closed-form model for electrostatic potential distribution in the direction normal to the channel for double-gate （DG） MOSFETs is presented. The effects of doping （NA for nMOS） and minority carriers both are taken into account for the first time, in solving Poisson＇s equation analytically. Excellent agreement between model-predicted results and numerical device simulation is achieved for a wide range of body thickness, light or high channeldoping, under various bias conditions. This complete closed form for position-dependent potential distribution has wide applications for MOS compact modelling and device design.     

Reversibility of Temperature-Induced Liquid Transition in Pb26Sn42Bi32 Melt: Experimental Evidence with Electrical Property

Exploring nature of liquid structures and properties is becoming more interesting in various fundamental and applied fields. With different resorts including the resistivity method, temperature-induced liquid-liquid structure transitions （TI-LLST） have been suggested and verified to occur in some liquid alloys, while the reversibility of TI- LLST has rarely been examined as yet. Unlike some other investigated liquid alloys, here we show that electrical resistivity of Pb26Sn42Bi32 melt exhibit an anomalous change in the first heating run and a reversible change in the following cooling and heating cycles. Taking account of the structural sensitivity of electrical resistivity, the abnormal patterns suggest two sorts of TI-LLST that are irreversible and reversible in the liquid ternary alloy, respectively. This interesting phenomenon together with other growing evidence imply that liquid structures and their change characteristics are multiform and complex.     

Correlation between Light Emissions from Amorphous-Si：H/SiO2 and nc-Si/SiO2 Multilayers

We investigate the properties of light emission from amorphous-Si：H/SiO2 and nc-Si/SiO2 multilayers （MLs）. The size dependence of light emission is well exhibited when the a-Si：H sublayer thickness is thinner than 4 nm and the interface states are well passlvated by hydrogen. For the nc-Si/Si02 MLs, the oxygen modified interface states and nanocrystalline silicon play a predominant role in the properties of light emission. It is found that the light emission from nc-Si/SiO2 is in agreement with the model of interface state combining with quantum confinement when the size of nc-Si is smaller than 4 nm. The role of hydrogen and oxygen is discussed in detail.     

Structural, optical properties and band gap alignments of ZrOxNy thin films on Si (1 0 0) by radio frequency sputtering at different deposition temperatures

ZrO_xN_y thin films have been prepared by radio frequency magnetron sputtering at various substrate temperatures. The effect of substrate temperature on structural, optical properties and energy-band alignments of as-deposited ZrO_xN_y thin films are investigated. Atomic force microscopy results indicate the decreased root-mean-square (rms) values with substrate temperature. Fourier transform infrared spectroscopy spectra indicate that an interfacial layer has been formed between Si substrate and ZrO_xN_y thin films during deposition. X-ray photoelectron spectroscopy and spectroscopy ellipsometry (SE) results indicate the increased nitrogen incorporation in ZrO_xN_y thin films and therefore, the decreased optical band gap (E_g) values as a result of the increased valence-band maximum and lowered conduction-band minimum.     

Effect of Process Parameters on Laser Damage Threshold of TiO2 Coatings

We investigate the laser damage behaviour of an electron-beam-deposited TiO2 monolayer at different process parameters. The optical properties, chemical composition, surface defects, absorption and laser-induced damage threshold （LIDT） of films are measured. It is found that TiO2 films with the minimum absorption and the highest LIDT can be fabricated using a TiO2 starting material after annealing. LIDT is mainly related to absorption and is influenced by the non-stoichiometric defects for TiO2 films. Surface defects show no evident effects on LIDT in this experiment.     

Dielectric and piezoelectric properties of lead-free (Na0.5K0.5)NbO3-SrTiO3 ceramics

In this article, we report successful preparation of dense [(Na_0.5K_0.5)_1−xSr_x](Nb_1−xTi_x)O₃ (x=0.005-0.100) ceramics by ordinary sintering in air. The dependence of phase structure on doping content of SrO and TiO₂ has been determined by the X-ray diffraction technique. It was found that the crystal structure changed from orthorhombic to tetragonal at x≈0.040. Dielectric study revealed that the dielectric relaxor behavior was induced by doping of SrO and TiO₂ into (Na_0.5K_0.5)NbO₃. The samples in the composition range from x=0.005 to 0.020 exhibited excellent electrical properties, piezoelectric constant of electromechanical planar and thickness coupling coefficients of k_p=26.6-32.5% and k_t=39.8-43.8%. The results show that the [(Na_0.5K_0.5)_1−xSr_x](Nb_1−xTi_x)O₃ ceramics are one of the promising lead-free materials for electromechanical transducer applications.     

IR and XPS investigation of visible-light photocatalysis—Nitrogen-carbon-doped TiO2 film

To use solar irradiation or interior lighting efficiently, we sought a photocatalyst with high reactivity under visible light. Nitrogen and carbon doping TiO_2−x−yN_xC_y films were obtained by heating the TiO₂ gel in an ionized N₂ gas and then were calcined at 500 °C. The TiO_2−x−yN_xC_y films have revealed an improvement over the TiO₂ films under visible light (wavelength, 500 nm) in optical absorption and photocatalytic activity such as photodegradation of methyl orange. X-ray photoemission spectroscopy, infrared spectrum and UV-visible (UV-vis) spectroscopy were used to find the difference of two kinds of films. Nitrogen and carbon doped into substitutional sites of TiO₂ has been proven to be indispensable for band-gap narrowing and photocatalytic activity.     

First-Principles Calculations for Thermodynamic Properties of Perovskite-Type Superconductor MgCNi3

The ground state properties and equation of state of the non-oxide perovstdte-type superconductor MgCNi3 are investigated by first-principles calculations based on the plane-wave basis set with the local density approximation （LDA） as well as the generalized gradient approximation （GGA） for exchange and correlation, which agree well with both theoretical calculations and experiments. Some thermodynamic properties including the heat capacity, the thermal expansion coefficient and the Griineisen parameter for perovskite structure MgCNi3 are obtained. The dependences of these thermodynamic properties on pressure and temperature are given for the first time.     

Improvement in Dielectric Tunability of Ba0.6Sr0.4TiO4-Mg2TiO4 Composite Ceramics via Heterogeneous Nucleation Processing

Dielectric tunable composite ceramics Ba0.6Sr0.4 TiO4-Mg2 TiO4 （BST-MT） are prepared with a heterogeneous nucleation sol-gel approach. The Mg2 TiO4 powders are synthesized by the conventionM solid-state reaction method. The micro-sized MT powders with dispersant Ciba-4010 are introduced into Ba-Sr-Ti sol to obtain uniform and homogeneous mixture compounds with nano-sized BST particles synthesized via heterogeneous nucleation （HN） in the sol-gel process. Thus, the mierostructural and dielectric properties can be tailored. The dielectric constants of BST-MT composite ceramics can be adjusted in a larg＇e range from 294 to 1790, and the dielectric tunability can be adjusted from 29.4% to 37.0% with different MT contents from 60wt% to 20wt%. Compared to the samples prepared by the conventional solid-state （SS） process, the BST-MT composite ceramics by the heterogeneous nucleation sol-gel process exhibit a more uniform microstructure, and improve dielectric properties.