Structural, electrical and gas-sensing properties of In2O3 : Ag composite nanoparticle layers

The central objective of this study is to investigate (i) size-dependent properties of In₂O₃ nanoparticles and (ii) the role of metal additives in enhancing the gas sensing response. For this purpose, In₂O₃ : Ag composite nanoparticle layers having welldefined individual nanoparticle size and composition have been grown by a two step synthesis method. Thermogravimetric analysis, X-ray diffraction and transmission electron microscopy have been used to study the effect of post-synthesis heat treatment on the size and structure of the nanoparticles. A first-time unambiguous observation of sizedependent lowering of transformation temperature has been explained in terms of lower cohesive energy of surface atoms and increase in surface-to-volume ratio with decrease in nanoparticle size. The gas sensing studies of In₂O₃ as well as the In₂O₃ : Ag composite nanoparticle layers have been studied as a function of size and composition. In₂O₃: Ag composite nanoparticle layers with 15% silver show a sensitivity of 436 and response time of 6 s for 1000 ppm of ethanol in air. Ag additives form a p-type Ag₂O, which interact with n-type In₂O₃ to produce an electron-deficient space-charge layer. In the presence of ethanol, interfacial Ag₂O reduces to Ag, creating an accumulation layer in In₂O₃ resulting in increased sensitivity     

Synthesis,structural and ellipsometric evaluation of oxygen-deficient and nearly stoichiometric zinc oxide and indium oxide nanowires/nanoparticles

Oxygen-deficient (OD) and nearly stoichiometric (NST) ZnO and In₂O₃ nanowires/nanoparticles were synthesized by chemical vapor deposition on Au-coated silicon substrates. The OD ZnO and OD In₂O₃ nanowires were synthesized at 750 and 950°C, respectively, using Ar flow at ambient pressure. A mixture of flowing Ar and O₂ was used for synthesizing NST ZnO nanowires and NST In₂O₃ nanoparticles. Growth of OD ZnO nanowires and NST In₂O₃ nanoparticles was found to be via a vapor–solid (VS) mechanism and the growth of NST ZnO nanowires was via a vapor–liquid–solid mechanism (VLS). However, it was uncertain whether the growth of OD In₂O₃ nanowires was via a VS or VLS mechanism. The optical constants, thickness and surface roughness of the prepared nanostructured films were determined by spectroscopic ellipsometry measurements. A three-layered model was used to fit the calculated data to the experimental ellipsometric spectra. The refractive index of OD ZnO, NST ZnO nanowires and NST In₂O₃ nanoparticles films displayed normal dispersion behavior. The calculated optical band gap values for OD ZnO, NST ZnO, OD In₂O₃ nanowires and NST In₂O₃ nanoparticles films were 3.03, 3.55, 2.81 and 3.52?eV, respectively.     

金属有机物化学气相沉积法生长Ga2（1-x）In2xO3薄膜的结构及光电性能研究

采用金属有机物化学气相沉积（MOCVD）法在蓝宝石（0001）衬底上制备出了Ga_2（1-x）In_2xO₃（x=01—09）薄膜,研究了薄膜的结构、电学和光学特性以及退火处理对薄膜性质的影响.测量结果表明：当In组分x=02时,样品为单斜β-Ga₂O₃结构;x=05的样品,薄膜呈现非晶结构,退火处理后薄膜结构得到明显的改善 关键词： 金属有机物化学气相沉积 2（1-x）In_2xO₃薄膜')" href="#">Ga_2（1-x）In_2xO₃薄膜 蓝宝石衬底 退火     

Response improvement for In2O3-TiO2 thick film gas sensors

In₂O₃ is introduced into TiO₂ by sol-gel method to improve the response/recovery rate and expand the operating temperature, when the In₂O₃-TiO₂ mixed system is exposed to H₂/O₂. The sensor is fabricated by thick film technology. Influence of In₂O₃ on the film phase composition, microstructure and sensing characteristics is discussed. Dynamic response properties show that the operating temperature of the mixed system is at 500-800 °C, which is about 600-800 °C for pure TiO₂. Response time of the sensor is about 200-260 ms (millisecond) while recovery time is in a narrow range of 60-280 ms at 600-800 °C. The promoting mechanism is suggested to arise from the introduction of In₂O₃ and grain size effect of the sensing film. Then In₂O₃-TiO₂ thick films are surface-modified by Pt using chloroplatinic acid. The promoting effect of Pt dispersed on the mixed system is also investigated.     

Electronic structure analysis of Mn- and Fe-codoped In2O3 by photoemission yield measurements

The valence band electronic structures of Mn- and/or Fe-doped In₂O₃, i.e., In₂O₃:Mn, In₂O₃:Fe, and In₂O₃:(Mn, Fe), are investigated by photoemission yield measurements. Significant changes are observed in the threshold energy of photoemission, depending on the doped magnetic ions, which indicates that an additional occupied band appears above the top of the valence band of In₂O₃ owing to doping with Mn and/or Fe ions. It is confirmed that the order of the threshold energies of photoemission, E_PET, is E_PET(In₂O₃:Mn)<E_PET(In₂O₃:(Mn, Fe))<E_PET(In₂O₃:Fe)<E_PET(In₂O₃). To gain a better understanding of these results, first-principles molecular orbital calculations are also carried out, which successfully explain the observed changes in the photoemission threshold energies.     

Synthesis and performance of core-shell structured ZnO/In2O3 composites in situ growth

Core-shell structured ZnO/In₂O₃ composites were successfully synthesized via situ growth method. Phase structure, morphology, microstructure and property of the products were investigated by X-ray diffraction (XRD), TG-DTA, field emission scanning electron microscopy (FESEM), energy-dispersive spectrometry (EDS), transmission electron microscope (TEM) and photoluminescence (PL). Results show that the core-shell structures consist of spindle-like ZnO with about 800 nm in length and 200 nm in diameter, and In₂O₃ particles with a diameter of 50 nm coated on the surface of ZnO uniformly. HMTA plays an important role in the formation of core-shell structures and the addition of In₂O₃ has a great effect on PL spectrum. Possible mechanism for the formation of core-shell structures is also proposed in this paper.     

Towards anode with low indium content as effective anode in organic solar cells

In₂O₃ thin films (100 nm thick) have been deposited by reactive evaporation of indium, in an oxygen partial atmosphere. Conductive (σ = 3.5 × 10³ S/cm) and transparent films are obtained using the following experimental conditions: oxygen partial pressure = 1 × 10⁻¹ Pa, substrate temperature = 300 °C and deposition rate = 0.02 nm/s. Layers of this In₂O₃ thick of 5 nm have been introduced in AZO/In₂O₃ and FTO/In₂O₃ multilayer anode structures. The performances of organic photovoltaic cells, based on the couple CuPc/C₆₀, are studied using the anode as parameter. In addition to these bilayers, other structures have been used as anode: AZO, FTO, AZO/In₂O₃/MoO₃, FTO/In₂O₃/MoO₃ and FTO/MoO₃. It is shown that the use of the In₂O₃ film in the bilayer structures improves significantly the cell performances. However the open circuit voltage is quite small while better efficiencies are achieved when MoO₃ is present. These results are discussed in the light of surface roughness and surface work function of the different anodes.     

High temperature ferromagnetism of the vacuum-annealed (In1−xFex)2O3 powders

(In_1−xFe_x)₂O₃ (x = 0.02, 0.05, 0.2) powders were prepared by a solid state reaction method and a vacuum annealing process. A systematic study was done on the structural and magnetic properties of (In_1−xFe_x)₂O₃ powders as a function of Fe concentration and annealing temperature. The X-ray diffraction and high-resolution transmission electron microscopy results confirmed that there were not any Fe or Fe oxide secondary phases in vacuum-annealed (In_1−xFe_x)₂O₃ samples and the Fe element was incorporated into the indium oxide lattice by substituting the position of indium atoms. The X-ray photoelectron spectroscopy revealed that both Fe²⁺ and Fe³⁺ ions existed in the samples. Magnetic measurements indicated that all samples were ferromagnetic with the magnetic moment of 0.49-1.73 μ_B/Fe and the Curie temperature around 783 K. The appearance of ferromagnetism was attributed to the ferromagnetic coupling of Fe²⁺ and Fe³⁺ ions via an electron trapped in a bridging oxygen vacancy.     

In2O3/SnO2薄膜的制备及光谱反射性能研究

开展了在伪装网基布上镀In₂O₃/SnO₂薄膜的性能研究,系统分析了薄膜厚度对其光谱反射性能的影响;总结了薄膜厚度对In₂O₃/SnO₂薄膜表面形貌、光谱反射辐射性能的影响规律,为In₂O₃/SnO₂薄膜的红外伪装应用奠定了基础理论和实验依据. 关键词： 2O₃/SnO₂薄膜')" href="#">In₂O₃/SnO₂薄膜 红外反射特性 红外发射率 可见光—近红外透过率     

Semiempirical molecular orbital calculations for four-, six- and eight-atom systems

The geometry, bond order, binding energy, ionisation potential, dipole moment and net charges have been calculated for cis-N₂O₂, trans-N₂O₂, N₂O₄, BF₃, CH₃, NH₃, BH₃ and B₂H₆ systems using semiempirical molecular orbital methodsindo and the results compared with available experimental,ab initio andmindo/3 data.     

Explanation of Discrete Electric Relaxation Peak of CeO2: Gd3☎

Low-temperature loss peaks of Gd^3? doped CeO₂ have been investigated with defect calculation of computer simulation. Two types of possible origin of dielectric loss, low symmetry configuration around dopant and defect clusters with net dipole moment, have been modeled. The simulation has suggested that the dipole poling of defect cluster normally occurring at high temperature is the cause of the observed low-temperature loss peaks of CeO₂: Gd^3?.     

Si-doped C3N monolayers as efficient single-atom catalysts for the reduction of N2O: a computational study

Density functional theory calculations are performed to probe reaction pathways of N₂O reduction by CO molecule catalysed over Si-doped C₃N (Si-C₃N) nanosheets. According to our results, a single Si atom can be stabilised above the C- or N-vacancy site of C₃N due to the formation of strong Si-N or Si-C covalent bonds. The reduction of N₂O over Si-C₃N is characterised as a two-step process. First, N₂O is dissociated to N₂ and an activated oxygen atom (O_ads) without an energy barrier. Then, the O_ads moiety is removed by CO molecule by overcoming negligible activation energy.     

Anomalous pressure-induced phase transformation in nano-crystalline erbium sesquioxide (Er2O3): partial amorphization under compression

Nanophase materials have novel physical and chemical properties, differing from bulk materials. It is of exceptional interest to investigate the size effect on structural stability in nanocrystals. Here, we investigated pressure-induced phase transitions in nanosized Er₂O₃ using angle-dispersive synchrotron X-ray diffraction up to 40.6 GPa. Nano-Er₂O₃ has enhanced transition pressure and higher bulk modulus (K₀) than its bulk counterparts. Amorphous Er₂O₃ nanoclusters with traces of monoclinic phase are obtained upon compression. This is the first time that partial amorphous structure under compression was observed in nano-Er₂O₃, indicating a kinetic trapping of partial amorphous Er₂O₃ on pressurizing.     

α-Al2O3:C晶体的热释光和光释光特性

以高纯α-Al₂O₃和石墨为原料,采用温梯法生长了α-Al₂O₃：C晶体,使用Ris TL/OSL-DA-15型热释光和光释光仪研究了其热释光和光释光特性.α-Al₂O₃：C晶体在462K附近有单一热释光峰,发射波长位于410nm.随着辐照剂量的增加,热释光强度逐渐增强,462K的热释光特征峰位置保持不变.α-Al₂O₃：C晶体的 关键词： 2O₃：C')" href="#">α-Al₂O₃：C 热释光 光释光     

外电场下二氧化锆的分子结构及其特性

对O原子采用6-311++G*基组,Zr原子采用aug-cc-pVTZ-PP基组,利用密度泛函(B3P86)方法优化得到了ZrO2分子的稳定构型,并研究了不同外电场(0—0.025 a.u.)作用下ZrO2基态分子键长、能量、电荷分布、偶极矩和能级的变化规律.在优化构型的基础上,利用含时密度泛函(TD-B3P86)方法研究了ZrO2分子在外电场作用下前6个激发态的激发能、跃迁波长和振子强度的激发特性.研究结果表明:随着电场强度的增大,Zr—2O的键长增大,而Zr—3O的键长均匀减少,总能量降低,偶极矩增大;最高占据轨道能量基本保持不变,最低未占据轨道和能隙均减小.电场的增大使得激发能减小,各个激发态跃迁波长均发生不同程度的红移现象,因而,利用外电场可以控制ZrO2的发光光谱范围在可见-红外区域扩展.     

Effects of gamma radiation on the microstructure,luminescence and medical properties for nano-Mn3B7O13Cl

ABSTRACT

A nano-Mn₃B₇O₁₃Cl crystal was synthesized by a sol–gel method, and the structure, morphology and size were characterized by X-ray diffraction, scanning electron microscopy (SEM) and transmission electron microscopy. Effects of gamma radiation on the microstructure, luminescence properties, and medical performance for Mn₃B₇O₁₃Cl have been discussed. The results show that Mn₃B₇O₁₃Cl nanocrystals are uniform, and the average crystal size is about 50?nm. Under the 202?Gy measurement of gamma-ray irradiation, there are a large number of crystal defects in a chambersite crystal, and the defect is given priority with point defects and dislocations especially in gamma-ray irradiation with high energy. The luminescence intensity of natural chambersite in red light wavelengths increased obviously, and the luminescence intensity increased by 3.5 times. Nano-Mn₃B₇O₁₃Cl exhibited the most significant antitumor activity and antiseptic effects. The best inhibition concentration of natural chambersite to A549 is 100?µg/ml, and its inhibition rate reaches 80%. Addition of natural chambersite in the solution significantly lowers the concentrations of Escherichia coli BL21, and the value is reduced by 97.6%. Therefore, chambersite has important application in the field of medical and shielding materials.     

A density functional theory study on the adsorption of CO and O2 on Cu-terminated Cu2O （111） surface

The adsorptions of CO and 02 molecules individually on the stoichiometric Cu-terminatcd Cu20 （111） surface are investigated by first-principles calculations on the basis of the density functional theory. The calculated results indicate that the CO molecule preferably coordinates to the Cu2 site through its C atom with an adsorption energy of-1.69 eV, whereas the 02 molecule is most stably adsorbed in a tilt type with one O atom coordinating to the Cu2 site and the other O atom coordinating to the Cul site, and has an adsorption energy of -1.97 eV. From the analysis of density of states, it is observed that Cu 3d transfers electrons to 2π orbital of the CO molecule and the highest occupied 5σ orbital of the CO molecule transfers electrons to the substrate. The sharp band of Cu 4s is delocalized when compared to that before the CO molecule adsorption, and overlaps substantially with bands of the adsorbed CO molecule. There is a broadening of the 2π orbital of the 02 molecule because of its overlapping with the Cu 3d orbital, indicating that strong 3d-2π interactions are involved in the chemisorption of the 02 molecule on the surface.     

Analytical representation of half-width for molecular ro-vibrational lines in the case of dipole–dipole and dipole–quadrupole interactions

The analytical formula for half-width of molecular ro-vibrational lines is obtained for the case of dipole–dipole and dipole–quadrupole interactions. This formula depends on the variable parameters, which have to be determined by fitting to experimental half-widths or to half-widths calculated by semi-classical methods. The application of the analytical formula to the H₂O–H₂O, NH₃–NH₃, DCl–HCl and CO–H₂O systems is discussed.     

Study of the excitation properties of the Si3O2 cluster under an external electric field

The structure of the Si₃O_x (x=2, 3) cluster is investigated; we find that the geometry of Si₃O₂ is similar to that of Si₃O₃ except for the oxygen-deficient defect structure (Si-Si band) which exists only in the Si₃O₂ cluster. It is known that oxygen-deficient defects are used to explain visible luminescence (especially blue, purple and ultraviolet light) from silicon-based materials, which are directly bound up with the excited states of the molecules. Therefore the excitation properties of the two clusters are also studied. Our results show that the absorption spectrum of Si₃O₂ is concentrated in the visible light region. In contrast, the absorption spectrum of Si₃O₃ is mainly located in the ultraviolet light region. The calculations are perfectly consistent with experimental data and also support the theory of oxygen-deficient defects.