用SAXS和XRD方法研究TiO2纳米颗粒微观结构

用溶胶-凝胶方法制备了TiO₂纳米样品,并对该样品在300℃到800℃温度区域进行了退火处理.应用同步辐射X射线粉末衍射(XRD)方法研究了经不同热处理温度的TiO₂纳米颗粒的结构相变.应用同步辐射小角X射线散射(SAXS)方法研究了TiO₂纳米颗粒的表面分形与界面特性.得到纳米颗粒粒度与退火温度的变化规律,讨论了表面界面特征与相变的关系. 关键词： X射线小角散射 X射线衍射 2纳米颗粒')" href="#">TiO₂纳米颗粒     

Sr/Si界面沉积SrTiO3初始生长阶段的扫描遂道显微术研究

本文工作利用脉冲激光沉积术(PLD)和超高真空扫描隧道显微术(UHV-STM),研究了在Sr/Si(001)-(2×1)衬底表面上真空室温沉积几个单层SrTiO₃薄膜的初始生长过程.经660 ℃退火处理后,Sr/Si衬底表面上形成了纳米岛状结构.经分析,这些纳米小岛为C49-TiSi₂和 C54-TiSi₂.实验结果表明,在没有氧气的情况下退火,Sr/Si界面无法有效阻止SrTiO₃薄膜与Si衬底之间的相互作用. 关键词： 脉冲激光沉积术(PLD) 扫描隧道显微镜(STM) 3')" href="#">SrTiO₃ 2')" href="#">C54-TiSi₂     

SnO$lt;sub$gt;2$lt;/sub$gt;纳米晶体的制备、结构与发光性质

使用软化学方法在碱性溶液中制备出了颗粒尺寸分布均匀的SnO₂纳米颗粒,使用透射电子显微镜（TEM）、X射线衍射（XRD）、光致发光谱（PL）和光吸收谱等方法分析与表征了SnO₂纳米颗粒的结构和光学性能.实验中通过表面活性剂的加入来控制纳米颗粒的结晶与凝聚.XRD,TEM的结果表明,原始制备出的SnO₂纳米颗粒的平均粒径小于4 nm,为完好的晶体状态.纳米颗粒经过400—1000 ℃退火后晶粒尺寸进一步增大.光吸收谱表明,相对于体材料,纳米颗粒的禁带宽度展宽并随颗粒尺寸增大而红移.光致发光谱测试表明,不同温度下退火的SnO₂纳米颗粒在350—750 nm有较强的发光,研究表明这是来源于颗粒表面的氧空位缺陷发光. 关键词： 氧化锡 表面活性剂 纳米颗粒 光致发光     

Si，Ge，Zr和Sn掺杂SrTiO3的电子结构和光催化性能第一性原理研究

使用QUANTUM ESPRESSO(QE)软件包实现的密度泛函理论研究了Si, Ge, Zr和Sn掺杂SrTiO₃的结构，电子结构和光催化性能.使用广义梯度近似(GGA)获得SrTiO₃的晶格常数与先前的实验数据非常一致.同时，获得了SrTi_0.875X_0.125O₃(X=Si, Ge, Zr, Sn)四种掺杂体系的晶格常数. SrTiO₃和SrTi_0.875X_0.125O₃(X=Si, Ge, Zr, Sn)四种掺杂的带隙值分别1.853 eV、1.849 eV、1.916 eV、1.895 eV和1.925 eV.在研究五种SrTiO₃体系的光催化性能时，采用剪刀算符对五种SrTiO₃体系的带隙值进行修正.计算本征SrTiO₃和SrTi_0.875X_0.125O₃     

纳米Fe3 O4 颗粒的正电子湮没谱学研究

测量了磁性纳米Fe₃O₄颗粒的X射线衍射谱(XRD)、正电子湮没寿命谱(PALS)和符合多普勒展宽谱(CDBS),研究了不同压力和退火温度对磁性纳米Fe₃O₄颗粒物相、电子结构、缺陷及电子动量分布等的影响. XRD,PALS,CDBS测量结果表明:纳米Fe₃O₄颗粒的缺陷浓度随压力的增加而增大,但物相和缺陷类型并未发生变化;磁性纳米Fe₃O_{4< 关键词： 正电子 3}O₄')" href="#">Fe₃O₄ 寿命谱 多普勒展宽谱     

纳米BaTiO_3的光声光谱研究

利用光声光谱技术对不同退火温度的纳米BaTiO3粉末进行了研究。结果表明,纳米BaTiO3粉末随晶粒长大,吸收边红移,说明能隙变窄,这与晶格参数变化有关．在橙黄光到近红外出现的宽吸收带是由氧缺位俘获的电子在缺陷附加能级上的跃迁所产生的,其变化趋势强烈地依赖于颗粒尺寸。     

CoFe2O4纳米颗粒的结构、磁性以及离子迁移

聚乙烯醇(PVA)溶胶凝胶法制备出CoFe₂O₄纳米微粉，用X射线衍射研究了铁氧体纳米颗粒的结构.测量了CoFe₂O₄纳米颗粒80—873 K的变温穆斯堡尔谱，发现纳米颗粒的磁转变温度范围为793—813 K，比块体材料的磁性转变温度要低.CoFe₂O₄纳米颗粒的德拜温度θ_A=674 K，θ_B=243 K，比块体材料要小.CoFe₂O₄纳米颗粒超精细场H_f随温度的变化符合T^3/2+T^5/2定理.当温度较高时，平均同质异能移IS随温度的升高而减小，并呈线性关系. 关键词： 纳米颗粒 磁性 穆斯堡尔谱     

［（SrTiO3）n/（SrTi0.8Nb0.2Ｏ3）m］20/LaAlO3超晶格的制备及其激光感生热电电压效应

采用脉冲激光沉积（PLD）镀膜技术在倾斜10°的LaAlO₃（100）单晶衬底上制备了（SrTiO₃）_n/（SrTi0.8Nb_0．2Ｏ₃）_m系列超晶格.在超晶格薄膜的XRD图谱中清楚地观察到周期调制的卫星峰结构.从卫星峰的分布计算了超周期,进而得到了在生长SrTiO₃和SrTi_0．8Nb_{0．2< 关键词： 3}）_n/（SrTi_0．8Nb_0．2Ｏ₃）_m］20/LAO（100）超晶格')" href="#">［（SrTiO₃）_n/（SrTi_0．8Nb_0．2Ｏ₃）_m］20/LAO（100）超晶格 激光感生热电电压 各项异性Seebeck系数 原子层热电堆     

溶胶-凝胶法制备的纳米TiO2结构相变及晶体生长动力学

讨论了采用溶胶-凝胶法经由先驱物钛酸四异丙脂水解而制备的纳米TiO₂粉末的 结构相变 ，并讨论了该纳米粉末的生长动力学机理.结果表明，水解pH值为0.9，当高压釜热处理温度 ＜503K时，粉末晶粒度增长较为缓慢，而当热处理温度＞503K时，粉末粒度明显长大.应用 相变理论计算出了纳米TiO₂颗粒的两阶段的生长激活能，分别是18.5kJ/mol和5 9.7kJ/mol .XRD物相分析表明，高压釜热处理温度达到503K时，样品就开始发生锐钛矿到金红石相的结 构相变，到543K就基本实现了这一结构相变，使得这一相变温度比其他文献中报道的又降低 了许多. 关键词： 2')" href="#">纳米TiO₂ 溶胶_凝胶法 结构相变 晶粒生长动力学     

纳米La2(MoO4)3∶Eu/Fe3O4磁性荧光粉末的制备及用于指纹显现的研究

采用水热法和共沉淀法分别合成了纳米La₂(MoO₄)₃∶Eu荧光材料和纳米Fe₃O₄磁性材料,并利用透射电子显微镜、X射线衍射仪、荧光光谱仪表征纳米材料的形貌尺寸、晶体结构、荧光性能。经表征,纳米La₂(MoO₄)₃∶Eu荧光材料的微观形貌为片状结构,晶体结构为四方晶型,其发射光谱中出现了Eu3+的特征发射峰;纳米Fe₃O₄磁性材料的微观形貌为球形颗粒,晶体结构为立方晶型,并具有超顺磁性。然后,将以上两种纳米材料以一定比例混合均匀,制备了具有超顺磁性的La₂(MoO₄)₃∶Eu/Fe₃O₄纳米荧光粉末。经表征,该磁性纳米荧光粉末的微观形貌为片状结构与球形颗粒的混合,其发射峰位置未发生变化,而发光强度有所降低,但仍能够满足指纹显现的需要。最后,将制备的纳米磁性荧光粉末用于显现不同类型客体表面的潜在指纹。显现效果表明,对于光滑客体表面的指纹,使用磁性纳米荧光粉末与纳米荧光粉末的显现效果无明显差异;对于粗糙客体表面的指纹,使用磁性纳米荧光粉末能够清晰显现出指纹的细节特征,其显现效果明显优于普通纳米荧光粉末,并能够有效避免粉末扬尘现象。本研究制备的纳米磁性荧光粉末是一种理想的指纹显现材料,其指纹显现具有背景干扰低、显现效果好、适用范围广、无粉末扬尘等优点,在刑事案件现场具有广阔的应用前景。     

The wavelength-modulated spectrum of SrTiO3 and KTaO3

It is shown experimentally that the temperature variation of the band gap of SrTiO₃ is determined by the phonon population rather than by the structural phase transition. Despite the great similarity between SrTiO₃ and KTaO₃ no similar temperature variation of the band gap is found in the latter material.     

Influence of temperature annealing on optical properties of SrTiO3/BaTiO3 multilayered films on indium tin oxide

We have prepared SrTiO₃/BaTiO₃ thin films with multilayered structures deposited on indium tin oxide (ITO) coated glass by a sol-gel deposition and heating at 300-650 °C. The optical properties were obtained by UV-vis spectroscopy. The films show a high transmittance (approximately 85%) in the visible region. The optical band gap of the films is tunable in the 3.64-4.19 eV range by varying the annealing temperature. An abrupt decrease towards the bulk band gap value is observed at annealing temperatures above 600 °C. The multilayered film annealed at 650 ° C exhibited the maximum refractive index of 2.09-1.91 in the 450-750 nm wavelength range. The XRD and AFM results indicate that the films annealed above 600 ° C are substantially more crystalline than the films prepared at lower temperatures which were used to change their optical band gap and complex refractive index to an extent that depended on the annealing temperature.     

Structural and electronic properties of Fe-doped BaTiO3 and SrTiO3

We have performed first principles calculations of Fe-doped BaTiO3 and SrTiO3. Dopant formation energy, structure distortion, band structure and density of states have been computed. The dopant formation energy is found to be 6.8eV and 6.5eV for Fe-doped BaTiO3 and SrTiO3 respectively. The distances between Fe impurity and its nearest O atoms and between Fe atom and Ba or Sr atoms are smaller than those of the corresponding undoped bulk systems. The Fe defect energy band is obtained, which mainly originates from Fe 3d electrons. The band gap is still an indirect one after Fe doping for both BaTiO3 and SrWiO3, but the gap changes from Γ-R point to Γ-X point.     

DFT study on electronic structure and optical properties of N-doped,S-doped,and N/S co-doped SrTiO3

The electronic structures and optical properties of N-doped, S-doped and N/S co-doped SrTiO₃ have been investigated on the basis of density functional theory (DFT) calculations. Through band structure calculation, the top of the valence band is made up of the O 2p states for the pure SrTiO₃. When N and S atoms were introduced into SrTiO₃ lattice at O site, the electronic structure analysis shows that the doping of N and S atoms could substantially lower the band gap of SrTiO₃ by the presence of an impurity state of N 2p on the upper edge of the valence band and S 2p states hybrid with O 2p states, respectively. When the N/S co-doped, the energy gap has further narrowing compared with only N or S doped SrTiO₃. The calculations of optical properties also indicate a high photo response for visible light for N/S co-doped SrTiO₃. Besides, we find a new impurity state which separates from the O 2p states could improve the photocatalytic efficiency and we also propose a model for light electron-hole transportation which can explain the experiment results well. All these conclusions are in agreement with the recent experimental results.     

Band-structure modulation of SrTiO3 by hydrogenation for enhanced photoactivity

A systematic study on the band-structure modulation of SrTiO₃ (STO) by hydrogenation has been done by means of ultraviolet-visible (UV-vis) absorption, X-ray photoelectron spectroscopy (XPS), electron paramagnetic resonance (EPR) and photoluminescence (PL). Hydrogenation of STO was performed by annealing STO in the forming gas of H₂:N₂ (5 %:95 %) at elevated temperatures (mostly at 1000 °C). It is found that electron transfer to the defect states within the band gap of STO due to hydrogenation brings to STO visible absorption, decrease in intrinsic PL intensity, Fermi level shift, elimination of the EPR signals, and finally, an enhancement of photocatalytic ability.     

(BiFeO3)25/(La0.7Sr0.3MnO3)25 多层膜的光学和电学性质

采用射频磁控溅射方法在(001)SrTiO₃衬底上制备(001)取向的(BiFeO₃)₂₅/(La_0.7Sr_0.3MnO₃)₂₅多层膜.光学测试结果表明,1.3-2.1 eV范围内,相对于衬底而言多层膜光吸收增强; BiFeO₃的带隙为2.7 eV. 另外,结合绝缘介质导电模型分析了所测得的电流-电压数据,在所测试的温度及电压下,所制备的(BiFeO₃)₂₅/(La_0.7Sr_0.3MnO₃)₂₅多层膜的导电机理由空间电荷限制电导主导. 关键词： 多层膜 吸光度 空间电荷限制电导     

Structural refinement,optical and ferroelectric properties of microcrystalline Ba(Zr0.05Ti0.95)O3 perovskite

For this study, a microcrystalline Ba(Zr_0.05Ti_0.95)O₃ (BZT) powder was prepared by a high energy ball milling method followed by calcination at 1100 °C for 4 h. The calcined powder was structurally characterized by X-ray diffraction and Rietveld refinement data, which showed that this material has a perovskite-type tetragonal structure with a space group of (P4mmm). The micro-Raman spectrum revealed local lattice distortions due to distorted octahedral [TiO₆] clusters. The temperature and frequency-dependent dielectric study of the BZT ceramic showed normal phase transition behavior. The ferroelectric property was studied by a P–E hysteresis loop. Optical band gap was investigated by ultraviolet–visible (UV–vis) absorption spectroscopy at room temperature. The UV–vis spectrum indicated that the BZT powder has an optical band gap of 3.15 eV.     

Synthesis and optical properties of tetragonal KTa0.6Nb0.4O3 nanoparticles

Tetragonal phase KTa_0.6Nb_0.4O₃ (KTN) nanoparticles have been prepared by hydrothermal method. The obtained particles were characterized by X-ray powder diffraction, transmission electron microscopy, energy dispersive X-ray spectroscopy and UV-vis absorption spectrum techniques. A systematic change in crystal structure from cubic to tetragonal is observed with the increase of reaction temperature and KOH concentration. Room temperature UV-vis absorption spectrums of KTN particles show that the band gap changes from 3.24 to 3.34 eV with grain size diminished, which reveals the existence of blue-shift phenomenon of absorption bands.     

Tensile strain induced changes in the optical spectra of SrTiO3 epitaxial thin films

Effect of biaxial tensile strains on optical function and band edge transitions of ultra thin epitaxial films was studied using as an example a 13 nm thick SrTiO₃ films deposited on KTaO₃ (100) single-crystal substrates. Optical functions in the 200–1200 nm spectral range were determined by spectroscopic ellipsometry technique. It was found that tensile strains result in a shift of the low energy band gap optical transitions to higher energies and decrease the refractive index in the visible region. Comparison of the optical spectra for strained SrTiO₃ films and for homoepitaxial strain-free SrTiO₃: Cr (0.01 at %) films deposited on SrTiO₃ (100) single crystalline substrates showed that this “blue” shift of the band gap could not be related to technological imperfections or to reduced thickness. The observed effect is connected with changes in the lowest conduction and in the top valence bands that are due to increase of the in-plane lattice constant and/or onset of the polar phase in the tensile strain-induced ultra-thin epitaxial SrTiO₃ films.     

DFT study on electronic structures and optical absorption properties of C, S cation- doped SrTiO3

The effects of C cation and S cation doping on the electronic structures and optical properties of SrTiO₃ are investigated by density function theory (DFT) calculations. The calculated results reveal that the top of the valence band is predominately made up of the O 2p states for the pure SrTiO₃. When SrTiO₃ was doped with C cation and S cation, the top of the valence bands consists mainly of O 2p+C 2s hybrid orbitals and O 2p+S 3s hybrid orbitals, respectively. The band gap of SrTiO₃ is narrowed by the doping with C cation and S cation, especially for the C and S-codoped SrTiO₃. Moreover, the red shifts of the absorption edge are found by the calculated optical properties, which is consistent with reported experiment results. It is the explanation for their visible light respondency by the presence of C 2s and S 3s states on the upper edge of the valence band. All of these results can explain the good photocatalytic properties of C, S cation-codoped SrTiO₃ under visible light irradiation.