PECVD纳米晶粒硅薄膜的可见电致发光

在用等离子体增强化学汽相淀积的嵌有纳米晶粒硅薄膜中观测到电致发光．发光谱处在500—800nm之间，它有两个分别位于630—680nm和730nm附近的峰，两个峰的强度与薄膜的电导率有密切关系．根据这种材料的结构特性对载流子的传导通道进行了讨论，并且对发光机制进行了初步解释 关键词：     

单空位缺陷对石墨纳米带电子结构和输运性质的影响

基于第一性原理电子结构和输运性质计算,研究了单空位缺陷对单层石墨纳米带(包括zigzag型和armchair型带)电子性质的影响.研究发现,单空位缺陷使石墨纳米带在费米面上出现一平直的缺陷态能带;单空位缺陷的引入使zigzag型半导体性的石墨纳米带变为金属性,这在能带工程中有重要的应用价值;奇数宽度的armchair型石墨纳米带表现出金属特性,有着很好的导电性能,同时,偶数宽度的armchair型石墨带虽有金属性的能带结构,但却有类似半导体的伏安特性;单空位缺陷使得奇数宽度的armchair石墨纳米带导电 关键词： 石墨纳米带 单空位缺陷 电子结构 输运性质     

Zigzag型石墨纳米带电子结构和输运性质的第一性原理研究

采用第一性原理电子结构和输运性质计算研究了zigzag型单层石墨纳米带(具有armchair 边缘)的电子结构和输运性质及其边缘空位缺陷效应. 研究发现,完整边缘的zigzag型石墨纳米带是具有一定能隙的半导体带,边缘空位缺陷的存在使得纳米带能隙变小,且缺陷浓度越大,能隙越小,并发生了半导体-金属转变. 利用这些研究结果,将有助于在能带工程中实现其电子结构裁剪. 关键词： 石墨纳米带 空位缺陷 电子结构 输运性质     

Skutterudite化合物FexCo4-xSb12的固相反应合成及热电特性

用固相反应法在900—1000K温度范围和x＝0—10的组成范围内合成了单相Co基Skutterudite化合物Fe_xCo_4-xSb₁₂,并对化合物的结构和热电特性影响进行了研究.结果表明：化合物的晶格常数随Fe置换量的增加线性增加,载流子浓度和电导率随Fe置换量的增加而增加,Seebeck系数随Fe置换量的增加而减少,Seebeck系数的峰值温度随Fe置换量的增加向高温方向移动,晶格热导率由于Fe的置换而大幅度下降,并随Fe的置换量的增 关键词：     

准粒子谱函数对单层石墨片最小电导率的影响

在有效质量近似下,利用久保(Kubo)公式计算了单层石墨片的最小电导率.结果发现最小电导率的大小依赖于准粒子谱函数的函数形式：如果准粒子谱函数取洛伦兹分布,得到最小电导率为4e²/πh;如果准粒子谱函数满足高斯分布,则最小电导率为2e²/h. 关键词： 单层石墨片 最小电导率 久保公式     

扶手椅型石墨纳米带的双空位缺陷效应研究

采用基于密度泛函理论的第一性原理电子结构和输运性质计算,研究了扶手椅型石墨纳米带（具有锯齿边缘）的双空位缺陷效应.研究发现：双空位缺陷的存在并没有改变石墨纳米带的金属特性,但改变了费米面附近的能带结构.同时,双空位缺陷的取向对石墨纳米带的输运性质有很重要的影响.对于奇数宽度的纳米带,斜向双空位缺陷使得石墨带导电性能减弱,而垂直双空位能基本保留原有的线性伏安特性,导电性能降低较少;对于偶数宽度的纳米带,斜向双空位缺陷会使石墨带导电性能明显增强,而垂直双空位缺陷则具有完整石墨带的输运性质. 关键词： 石墨纳米带 585双空位缺陷 电子结构 输运性质     

注氢Fe-1wt%Ni合金中的辐照诱导偏析

利用离子加速器注氢和高压电子显微镜的电子辐照方法,研究了Fe-1wt%Ni铁素体钢中Ni合金元素的辐照诱导偏析现象．实验结果表明,Ni与空位、氢结合成复合体,其扩散机制为逆Kirkendall效应,即Ni的扩散方向与空位的扩散方向一致．在空洞附近富集的Ni会沿{110}平面共格析出．在特定的入射方向的电子衍射图象中,能够观察到由于这种平面共格析出引起的衍射条纹． 关键词：     

有机层界面对双层有机发光二极管复合效率的影响

建立了双层有机发光二极管中载流子在有机层界面复合的无序跳跃理论模型.由于有机分子材料的空间及能带结构的无序性，采用刚体模型处理有机层界面问题是不恰当的，而采用无序跳跃模型比较合理.复合效率及复合电流由载流子跳跃距离、有机层界面的有效势垒高度及该界面处的电场强度分布所决定：在双层器件ITO/α-NPD/Alq₃/Al中，当所加电压小于19.5V时，复合效率随着载流子跳跃距离的增加而增加，而大于19.5V时，复合效率随着其距离的增加而减少；复合效率随着有机层界面有效势垒高度的增加而增加； 关键词： 有机层界面 双层有机发光二极管 复合效率 有效势垒高度 无序跳跃模型     

生物柴油/柴油颗粒的拉曼光谱分析

为了进一步降低柴油机燃用生物柴油的颗粒排放,利用激光拉曼光谱技术,研究了柴油机应用废气再循环(EGR)前后,燃烧柴油(B0)、生物柴油(B100)及其调和油(B50)的颗粒微观结构,采用五带拟合法对一阶拉曼光谱进行拟合,并计算了颗粒石墨微晶尺寸和石墨晶格C—C键长。结果表明：随着生物柴油掺混比的增加,颗粒D1带的半高宽增加,颗粒化学异相性增强;I_D1/I_G逐渐减小,颗粒中有序石墨结构含量增加,石墨化程度提高。引入EGR会使得颗粒D1带的半高宽增加,颗粒化学异相性增强;I_D1/I_G升高,颗粒有序石墨结构含量减少,石墨化程度降低,B0,B50和B100颗粒的I_D1/I_G在应用EGR前后分别降低了约8.5%,10.6%和11.8%。六种颗粒的缺陷类型主要属于石墨烯层边缘缺陷,掺混生物柴油和引入EGR均会使得颗粒碳层边缘缺陷浓度增加,颗粒中挥发性有机物的官能团含量增加,增强了颗粒氧化活性。掺混生物柴油使得颗粒石墨微晶尺寸增加,EGR使得颗粒石墨微晶尺寸减小,生物柴油和EGR对柴油机颗粒石墨晶格C—C键长影响不大,C—C键长约为0.142 nm。     

双空位缺陷石墨纳米带的电子结构和输运性质研究

基于第一原理电子结构和输运性质计算,研究了585双空位拓扑缺陷对锯齿（zigzag）型石墨纳米带（具有椅型（armchair）边）电子结构和输运性质的影响.研究发现,585双空位缺陷的存在使得锯齿型石墨纳米带的能隙增大,并在能隙中出现了一条局域于缺陷处的缺陷态能带,双空位缺陷的取向也影响其能带结构.另外,585双空位缺陷对能隙较小的锯齿型石墨纳米带输运性质的影响较大,而对能隙较大的锯齿型石墨纳米带影响很小,缺陷取向并不显著影响纳米带的输运性质. 关键词： 石墨纳米带 585空位缺陷 电子结构 输运性质     

Effect of particle size of graphites on electrical conductivity of graphite/polymer composite

The effect of particle size of graphite particles on the dispersion state of graphite particles and electrical conductivity of graphite/low-density polyethylene (LDPE) composites is investigated. Graphite particles which have plate-like and spherical shapes and mean particle sizes of 2.1 to 82.6 μm are used. Scanning electron microscopy observation showed that graphite particles are not aggregated and ordered along the direction of mixing-roll in the polymer matrix. X-ray diffraction measurements show that crystallite size of the (110) plane of polyethylene crystal and the crystallinity are significantly affected by the particle size of graphite particles. These results were interpreted as due to the orientation of PE crystallites. The electrical conductivity of composites changes discontinuously at the critical volume fraction of particles, Ø_c. The Ø_c values given by the percolation equation increase with decreasing of the particle size of graphites. The plate-like graphite particles with a mean particle size of 2.1 μm could induce conductivity at Ø_c of 0.135. The values of Ø_c increased linearly with increasing of the mean particle sizes of the plate-like graphites. The value of Ø_c of spherical graphite particle is the largest value, 0.292, in all specimens.     

The de Haas-van Alphen effect of graphite-arsenic pentafluoride interacalation compounds

The de Haas-van Alphen (dHvA) effect in four different samples of graphite-arsenic pentafluoride (AsF₅) intercalation compounds is studied. Each sample with different stage number exhibits different series of dHvA periods. The observed dHvA periods are compared with a model calculation based on the graphite rigid band and supplemented with band folding due to the c-axis superlattice structure of intercalation compounds. From the comparison, the charge transfer from the intercalant to graphite band is estimated to be between 0.2 and 0.3 holes per AsF₅ molecule. It is also found that the charge transfer rate is slightly dependent on the stage number and is smaller for lower stage compounds.     

ErFe11-xCoxTi化合物的结构与磁性研究

粉末样品的X射线衍射和热磁曲线测量表明，所有的ErFe_11-xCo_xTi(x=0—11)化合物都结晶ThMn₁₂型结构，且具有良好的单相性.Co替代Fe导致居里温度的显著提高和晶格常数的单调减小，4.2K下的饱和磁化强度M_s随Co含量的增加在x=3处呈现极大值.ErFe_11-xCo_xTi化合物当x≤4时，在室温下具有单轴磁晶各向异性，当6≤x≤9时，样品的易磁化方向垂直于c轴 关键词：     

Influence of inter cell resonant tunneling on the out-of-plane electronic transport behavior in layered high T<Subscript>c</Subscript> cuprates

The influence of inter unit cell resonant tunneling between the copper-oxygen planes on the c-axis electronic conductivity (σ_c) in normal state of optimal doped bilayer high T_c cuprates like Bi₂Sr₂CaCu₂O_8+x is investigated using extended Hubbard Hamiltonian including resonant tunneling term (T₁₂) between the planes in two adjoining cells. The expression for the out-of-plane (c-axis) conductivity is calculated within Kubo formalism and single particle Green's function by employing Green's function equations of motion technique within meanfield approximation. On the basis of numerical computation, it is pointed out that the renormalized c-axis conductivity increases exponentially with the increment in inter cell resonant tunneling. The effect of T₁₂ on renormalized c-axis conductivity is found to be prominent at low temperatures as compared to temperatures above room temperature (~300 °K). The Coulomb correlation suppresses the variation of renormalized c-axis conductivity with temperature, while renormalized c-axis conductivity increases on increasing carrier concentration. These theoretical results are viewed in terms of existing c-axis transport measurements.     

Temperature dependence of C-axis electrical resistivity and thermopower of graphite intercalation compounds

Results on the temperature variation from 2 ? T ? 300 K of the c-axis electrical resistivity and thermopower of a donor stage-5 potassium and an acceptor stage-2 FeCl₃ graphite intercalation compounds are reported. Comparing the data with those of the literature reveals for both compounds a different qualitative behavior for low and high stages.     

Electrical conductivity and chemical bond of graphite intercalation compound with fluorine and metal fluoride

Graphite intercalation compounds with fluorine and metal fluoride (MgF₂ or CuF₂) were prepared from petroleum coke and pyrolytic graphite. With progress in the intercalation reaction, the first stage compound with identity period 9.4 Å changed to another structure of identity period 10.7 Å. It was found from ESCA measurements that the chemical interaction between intercalated fluorine and carbon was similar to the covalent bond around the surface and slightly ionic in the bulk. The maximum electrical conductivities in the direction of the ab-axis were (1.9–2.0) × 10⁵ (ωcm)^-1, which were 10–13 times that of the original pyrolytic graphite.     

C-axis thermoelectric transport in low stage SbCl5 graphite intercalation compounds

c-axis thermal conductivity, electrical resistivity and thermopower measurements performed on stages-2, 3 and 4 SbCl₅-graphite intercalation compounds in the temperature range 3 < T < 300 K are reported. Contrary to the electrical resistivity and thermopower data, the temperature variation of the thermal conductivity is qualitatively different from that previously observed on other intercalation compounds.     

(Al,Ga,In)和2N择优位向重共掺对ZnO导电性能影响的研究

目前,虽然Zn1-xT Mx O1-y Ny(TM=Al,Ga,In)p型掺杂的理论计算研究已有报道,但是,掺杂均是随机的,没有考虑ZnO的非对称性进行择优位向掺杂.因此,本研究采用基于密度泛函理论框架下的第一性原理平面波超软赝势方法,构建TM:N=1:2比例择优位向共掺,共设六种不同的Zn1-xT Mx O1-y Ny(TM=Al,Ga,In.x=0.03125,y=0.0625)超胞模型,并分别进行几何结构优化、态密度分布和能带结构分布的计算.结果表明,重掺杂条件下,择优位向共掺后,同类择优位向共掺的体系中,TM-N沿c轴方向成键体系的电导率大于垂直于c轴方向成键体系的电导率.不同类TM-N沿c轴方向成键共掺的体系中,In-N沿c轴方向成键共掺时ZnO的电导率最强,电离能最小,Bohr半径最大,In-N沿c轴方向成键共掺对ZnO p型导电更有利.因此,TM:N=1:2比例择优位向共掺,对设计和制备导电性能更强的ZnO功能材料具有一定的理论指导作用.     

α-碘酸锂的介电和导电行为

在沿c轴方向(以下简称c向)加静电场的作用下,测试频率为1OkHz时,测量了α-碘酸钾的表观介电系数ε′_c和ε′_a随同号电压V₊和异号电压V_-变化的特征曲线,确定了晶体中不存在类似于半导体的肖脱基阻挡层。当静电场加在c向上后,ε′_c变化的弛豫过程,与静电场作用下中子衍射强度增加的弛豫过程相似。实验观察到,这一晶体导电的载体主要是锂离子,并近似地具有在c向上一维电导性的特点。测出了c向电阻率ρ_c与V₊和V_-的特征曲线。