F掺杂SnO2电子结构的模拟计算

采用基于密度泛函理论的平面波赝势方法对SnO₂:F体系的电子结构进行了第一性原理模拟计算.用广义梯度近似方法优化SnO₂:F体系的晶胞结构，计算了体系基态总能.通过确定F掺杂对O的优先替代位置，计算了SnO₂:F的能带结构、态密度、分波态密度.分析了F掺杂对SnO₂晶体的电子结构和晶体性质及光学吸收边的影响，从理论上得出光学吸收边发生蓝移.对不同掺杂量的体系电子结构进行了分析. 关键词： F掺杂 2')" href="#">SnO₂ 电子结构 态密度     

催化剂对热蒸发法生长SnO2纳米晶体质量的影响及其发光光谱研究

用热蒸发法制备了SnO₂纳米结构，并用光致发光方法研究了其光谱特性.发现有催化剂条件下制备的SnO₂纳米带的发光主峰为3.68 eV, 正对应SnO₂纳米晶体的带隙能量; 而无催化条件下制备的SnO₂纳米晶体的发光则以氧空位、悬键和表面态发光为主.并且前者的发光效率比后者提高近两个数量级，这些实验结果说明在有催化条件下制备了高质量的SnO₂纳米带.另外,对其发光光谱进行了Gauss拟合, 从拟合结果发现了(101)和(101)_T孪生晶面的表面态的发光峰. 关键词： 光致发光光谱 半导体纳米晶体 催化剂 2')" href="#">SnO₂     

First-principle study of electronic structure and stability of Sn0.5Sb0.5O2

A theoretical study on Sb-doped SnO₂ has been carried out by means of periodic density functional theory (DFT) at generalized gradient approximation (GGA) level. Stability and conductivity analyses were performed based on the formation energy and electronic structures. The results show that Sn_0.5Sb_0.5O₂ solid solution is stable because the formation energy of Sn_0.5Sb_0.5O₂ is −0.06 eV. The calculated energy band structure and density of states showed that the band gap of SnO₂ narrowed due to the presence of the Sb impurity energy levels in the bottom of the conduction band, namely there is Sb 5s distribution of electronic states from the Fermi level to the bottom of conduction band after the doping of antimony. The studies provide a theoretical basis to the development and application of Sn_1−xSb_xO₂ solid solution electrode.     

Band gap narrowing and fluorescence properties of nickel doped SnO2 nanoparticles

Nickel-doped tin oxide nanoparticles (sub-5 nm size) with intense fluorescence emission behavior have been synthesized by sol-gel route. The structural and compositional analysis has been carried out by using XRD, TEM, FESEM and EDAX. The optical absorbance spectra indicate a band gap narrowing effect and it was found to increase with the increase in nickel concentration. The band gap narrowing at low dopant concentration (<5%) can be assigned to SnO₂−SnO_2−x alloying effect and for higher doping it may be due to the formation of defect sub-bands below the conduction band.     

Micro‐Raman investigation of tin dioxide nanostructured material based on annealing effect

Rutile‐structured nanocrystalline tin dioxide (SnO₂) powder was synthesized by the chemical precipitation method using the precursor SnCl₂• 5H₂O. The SnO₂ powder was annealed at different temperatures, namely, 600, 800 and 1000 °C. Micro‐Raman spectra were recorded for both the as‐grown and annealed SnO₂ nanocrystalline samples. Micro‐Raman spectral measurements on the SnO₂ nanoparticle show the first‐order Raman modes A_1g (633 cm⁻¹), E_1g (475 cm⁻¹) and B_2g (775 cm⁻¹), indicating that the grown SnO₂ belongs to the rutile structure. The first‐order A_1g mode is observed as an intense band, whereas the other two modes show low intensity. The full width at half‐maximum and band area of the Raman lines of SnO₂ nanoparticle annealed at various temperatures were calculated. The effect of high‐temperature annealing on the vibrational modes of SnO₂ was studied. The optical image of SnO₂ nanocrystalline material was used to understand the surface morphology effect. Copyright © 2011 John Wiley & Sons, Ltd.     

Study of the structural phase transformation,and optical behavior of the as synthesized ZnO–SnO2–TiO2 nanocomposite

Bulk nanocomposites ZnO–SnO₂–TiO₂ were synthesized by solid-state reaction method. The X-ray diffraction patterns and Raman spectra of bulk nanocomposite as a function of sintering temperature (700 °C–1300 °C) indicate that the structural phases of SnO₂ and TiO₂ depend on the sintering temperature while the ZnO retains its hexagonal wurtzite phase at all sintering temperatures and SnO₂ started to transform into SnO at 900 °C and completely converted into SnO at 1100 °C, whereas the titanium dioxide (TiO₂) exhibits its most stable phase such as rutile at low sintering temperature (≤900°C) and it transforms partially into brookite phase at high sintering temperature (≥ 900 °C). The optical band gap of nanocomposite ZnO–SnO₂–TiO₂ sintered at 700 °C, 900 °C, 1100 °C and 1300 °C for 16 hours is calculated using the transformed diffuse reflectance ultra violet visible near infra red (UV–VisNIR) spectra and has been found to be 3.28, 3.29, 3.31 and 3.32 eV, respectively.     

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     

N掺杂SnO2材料光电性质的第一性原理研究

采用全电势线性缀加平面波(full potential linearized augmented plane wave method,简记为FP-LAPW)方法,基于密度泛函理论第一性原理计算分析N掺杂SnO₂材料,研究了在N替代O原子和N替代Sn原子情况下的电子态密度、电荷密度分布以及光学性质.研究表明N掺杂替代Sn较之N掺杂替代O原子的带隙要宽,都宽于SnO₂的本征带隙,且两种情况下N分别处于负氧化态和正氧化态,其介电函数谱也与带隙对应发生蓝移,从理论上指出     

The study of optical properties of amorphous thin films of mixed oxides In<Subscript>2</Subscript>O<Subscript>3</Subscript>—SnO<Subscript>2</Subscript> system,deposited by co-evaporation

A discussion of optical properties of mixed oxides In₂O₃—SnO₂ system is presented. Film thickness, substrate temperature, composition (in molar %) and annealing have a profound effect on the structure and optical properties of these films. Initially the increase in band gap with the increase of SnO₂ content in In₂O₃ is due to the increase in carrier density as a result of donor electrons from tin. The decrease in band gap above the critical Sn content is caused by the defects formed by Sn atoms, which act as carrier traps rather than electron donors. The increase in band gap with film thickness is caused by the increase in free carrier density which is generated by (i) Sn atom substitution of In atom, giving out one extra electron and (ii) oxygen vacancy acting as two electrons donor. The decrease in band gap with substrate temperature and annealing is due either to the severe deficiency of oxygen, which deteriorate the film properties and reduce the mobility of the carriers, or to the formation of indium species of lower oxidation state (In²⁺).     

Characterization of nanocrystalline SnO2 thin film fabricated by electrodeposition method for dye-sensitized solar cell application

Nanocrystalline SnO₂ thin film was prepared by cathodic electrodeposition-anodic oxidation and its structure was characterized by X-ray diffraction, SEM, UV-visible absorption and nitrogen adsorption-desorption by BET method. The obtained film has a surface area of 137.9 m²/g with grain sized of 24 nm. Thus the prepared SnO₂ thin film can be applied as an electrode in dye-sensitized solar cell. The SnO₂ electrode was successfully sensitized by Erythrosin dye and photoelectrochemical measurements indicate that the cell present short-circuit photocurrent (J_sc) of 760 μA/cm², fill factor (FF = 0.4), photovoltage (V_oc = 0.21 V) and overall conversion efficiency (η) of 0.06% under direct sun light illumination. The relatively low fill factor and photovoltage are attributed to the reduction of triodiode by conduction band electrons and intrinsic properties of SnO₂.     

First principle study on the electronic structure of fluorine-doped SnO2

The electronic properties of fluorine-doped SnO₂ films were calculated using the plane-wave-based pseudopotential method based on the density functional theory within the local density approximation. The calculated band structure and density of states show that the band gap of SnO₂ narrows due to the presence of the F impurity energy levels in the bottom of the conduction band. The energy of the valence electrons is reduced as the optical absorption edge shifts towards a higher frequency. The charge density and effective masses of carriers of fluorine-doped SnO₂ were also calculated.     

N掺杂锐钛矿TiO2电子结构的第一性原理研究

为了研究N掺杂对锐钛矿型TiO₂电子结构的影响，进而揭示N掺杂导致锐钛矿型TiO₂的禁带宽度变小的机理，对N掺杂TiO₂进行了基于密度泛函理论的第一性原理研究. 通过对能带、态密度及电子分布密度图的分析，发现在N掺杂后，N原子与Ti原子在导带区，发生了强烈的相互关联作用，致使Ti原子3d轨道上的电子向N原子2p轨道发生移动，使得导带降低了，从而使得TiO₂导带的禁带宽度变小.理论预测可以发生红移现象，与实验结果对比分析，理论与实验基本相符. 关键词： N掺杂 2')" href="#">锐钛矿型TiO₂ 电子结构     

Structural,photoconductive, thermoelectric and activation energy measurements of V-doped transparent conductive SnO<Subscript>2</Subscript> films fabricated by spray pyrolysis technique

This report investigated the structural, optical and electrical properties of V-doped SnO₂ thin films deposited using spray pyrolysis technique. The SnO₂:V films, with different V-content, were deposited on glass substrates at a substrate temperature of 550°C using an aqueous ethanol solution consisting of tin and vanadium chloride. X-ray diffraction studies showed that the SnO₂:V films were polycrystalline only with tin oxide phases and the preferred orientations are along (1 1 0), (1 0 1), (2 1 1) and (3 0 1) planes. Using Scherrer formula, the grain sizes were estimated to be within the range of 25–36 nm. The variation in sheet resistance and optical direct band gap are functions of vanadium doping concentration. Field emission scanning electron microscopy (FESEM) revealed the surface morphology to be very smooth, yet grainy in nature. Optical transmittance spectra of the films showed high transparency of about ～69–90% in the visible region, decreasing with increase in V-doping. The direct band gap for undoped SnO₂ films was found to be 3.53 eV, while for higher V-doped films it shifted toward lower energies in the range of 3.27–3.53 eV and then increased again to 3.5 eV. The Hall effect and Seebeck studies revealed that the films exhibit n-type conductivity. The thermal activation energy, Seebeck coefficient and maximum of photosensitivity in the films were found to be in the range of 0.02–0.82 eV (in the low-temperature range), 0.15–0.18 mV K^?1 (at T = 350 K) and 0.96–2.84, respectively.     

Photoluminescence and persistent luminescence properties of non-doped and Ti4+-doped Mg2SnO4 phosphors

Mg₂SnO₄ exhibits green photoluminescence and persistent luminescence, which originate from oxygen vacancies. When Ti⁴⁺ ions were doped, an interesting Mg₂SnO₄:Ti⁴⁺ phosphor with bluish white photoluminescence under ultraviolet irradiation and with green persistent luminescence was first obtained. Our investigation reveals that two emission centres exist in Mg₂SnO₄:Ti⁴⁺. The centres responsible for the green emission are considered to be the F centres (oxygen vacancies) and the blue centres are the TiO₆ complex. Trap clusters in the band gap with different depths, such as [Sn_Mg^‥—O_i^″], [Sn_Mg^‥—V_O^·], [Sn_Mg^‥—V_O^×] and Mg_Sn^″, correspond to the components at 85 ℃, 146 ℃ and 213 ℃ of the thermoluminescence curve.     

分散良好的二氧化锡纳米团簇制备以及离子液体诱导金属绝缘相变调控研究

本文利用气相纳米团簇设备实现SnO_2纳米团簇的可控制备.高分辨透射电子显微镜用来分析SnO_2纳米团簇形貌及微观结构,结果表明制备的SnO_2纳米团簇分散良好,尺寸均匀(5～7 nm).通过门电压控制的离子液体实现对SnO_2纳米团簇金属绝缘转变的调控.结合第一性原理,从氧空位诱导电子占据角度系统分析了相应的调控机制.     

Effects of SnO2 addition on the microstructure and magnetic properties of NiZn ferrites

The microstructure and magnetic properties of SnO₂-doped NiZn ferrites prepared by a solid-state reaction method have been investigated. Due to its low melting point (∼1127 °C), moderate SnO₂ enhanced mass transfer and sintering by forming liquid phase, which accelerated the grain growth. However, excessive SnO₂ producing much of liquid phase retarded mass transfer and sintering, leading to a decrease in grain size. The diffraction intensity of the samples doped with SnO₂ addition was stronger than that of the sample without addition. The lattice constant initially decreased up to a content of 0.10 wt% and showed an increase at higher content up to 0.50 wt%. The initial permeability (μ_i) initially increased up to a content of 0.15 wt% and showed a decrease at higher content up to 0.50 wt%; however, losses (P_L) measured at 50 kHz and 150 mT changed contrarily. Both saturation induction (B_S) and Curie temperature (T_C) decreased gradually with increasing SnO₂. Finally, the sample doped with 0.10–0.15 wt% SnO₂ showed the higher permeability and lower losses.     

Stimulated emission from trapped excitons in SnO2 nanowires

The pump fluence dependent photoluminescence (PL) spectra of SnO₂ nanowires were investigated, which were synthesized with a high-temperature chemical reduction method. The integrated intensity of the narrower peak at 3.2 eV experiences a strong superlinear dependence on the pump fluence, and the narrowest width of the sharp peak is only 19 meV. Moreover, under high excitation fluence, an ultrafast decay time (less than 20 ps) appears in the time-resolved PL spectra. The emission of these SnO₂ nanowires shows strong apparent stimulated emission behaviors although the SnO₂ is a dipole forbidden direct gap semiconductor. The stimulated emission should relate to the localized islands on the surface of nanowire, which was observed through the high resolution transmission electron microscopy (HRTEM) image. The giant-oscillator-strength effect of bound exciton generated from the localized islands was considered to induce the stimulated emission of SnO₂ nanowires.     

Electrochemical properties of SnO2 nanorods as anode materials in lithium-ion battery

Well-dispersed SnO2 nanorods with diameter of 4-15 nm and length of 100-200 nm are synthesised through a hydrothermal route and their potential as anode materials in lithium-ion batteries is investigated. The observed initial discharge capacity is as high as 1778 mA·h/g, much higher than the theoretical value of the bulk SnO2 (1494 mA·h/g). During the following 15 cycles, the reversible capacity decreases from 929 to 576 mA·h/g with a fading rate of 3.5% per cycle. The fading mechanism is discussed. Serious capacity fading can be avoided by reducing the cycling voltages from 0.05-3.0 to 0.4-1.2 V. At the end, SnO2 nanorods with much smaller size are synthesized and their performance as anode materials is studied. The size effect on the electrochemical properties is briefly discussed.     

SnO2微纳米材料的合成及其生长机理研究

利用简单的化学气相沉积法,以Sn粉为源材料合成不同形貌的一维SnO₂纳米棒、纳米线和纳米花等纳米结构,并通过减小载气中的氧含量获得新颖的SnO₂亚微米环状结构.通过调节Sn粉的量和载气中的氧含量、升温速率等试验条件,有效实现SnO₂一维纳米结构的控制生长.采用扫描电子显微镜、能谱仪和X射线衍射仪表征产物形貌、成分和物相结构,并探讨了SnO₂微纳米材料的生长机理. 关键词： 2')" href="#">SnO₂ 纳米结构 亚微米环 生长机理     

An experimental approach to the improvement of critical current density in high-TC YBa2Cu3O x ceramics

A “grain coating” technique was developed to improve the intergranular links in YBa₂Cu₃O _x ceramics. Thin layers of additives such as Ag, SnO₂, Bi₂O₃ were introduced into the grain boundaries by vacuum evaporation. Notable J_c increments due to grain coating were observed. TEM investigation revealed that dislocations accompanied by stacking faults existed in these samples.