硅纳米团簇与石墨烯复合结构储锂性能的第一性原理研究

本文采用第一性原理计算方法, 研究了不同晶向硅纳米团簇与石墨烯复合结构稳定性及其储锂性能. 计算了不同高度、大小硅团簇与石墨烯复合结构的结合能, 复合结构中嵌锂吸附能和PDOS. 分析表明, 硅团簇和石墨烯之间形成较强的Si—C键, 其中[111]晶向硅团簇与石墨烯作用的形成能最高, 结构最为稳定. 进一步计算其嵌锂吸附能, 发现硅团簇中靠近石墨烯界面处的储锂位置更加有利于锂的吸附, 由于锂和碳、硅之间有较强电荷转移, 其吸附能明显大于其他储锂位置. 同时在锂嵌入过程中, 由于石墨烯的引入, 明显减小了界面处硅的形变, 有望提高其作为锂电池负极材料的可逆容量.     

掺杂纳米硅薄膜中电子自旋共振研究

研究了掺杂纳米硅薄膜(nc∶Si∶H)中的电子自旋共振(ESR)及与之相关的缺陷态.样品是用等离子体增强化学气相沉积方法制成,为两相结构,即纳米晶粒镶嵌于非晶本体之中.对掺磷的nc-Si∶H样品,测量出其ESR信号的g值为1.9990—1.9991,线宽ΔH_pp为(40—42)×10^-4T,ESR密度Nss为10¹⁷cm^-3数量级.对掺硼的nc-Si∶H样品,其ESR信号的g值为2.0076—2.0078,ΔH_{关键词： 纳米硅薄膜 微结构 电子自旋共振}     

双螺线圈射频共振结构增强硅空位自旋传感灵敏度方法

针对硅空位自旋磁共振信号射频场非均匀展宽问题,提出并设计了一种双螺线圈射频共振结构,利用双螺线圈平行对称特性,构建射频场均匀区,非均匀性小于0.9%,相比单根直线性结构,均匀性提高了56.889倍.同时,利用射频信号近距离互感耦合共振特性,实现了射频场的增强,相比单线圈结构增强了1.587倍,等效的自旋传感灵敏度提高了4.833倍.实验中搭建基于SiC硅色心自旋磁共振效应的光探测磁共振传感测量系统,通过对比不同类型的射频天线,测试得到基于双螺线圈射频共振天线结构的硅空位色心自旋磁共振信号对比度提高了6倍,通过调制解调信息解算方法得到传感器的灵敏度提高了4.833倍,传感器噪声降低了8倍,提高了硅空位自旋传感测量灵敏度,结合SiC晶圆芯片制造技术,为高精度、芯片级自旋量子传感器件的制造提供了技术支撑.     

多孔硅的电荷存贮特性与光电压滞后衰减

自从Canham[1]在1990年报道了多孔硅的光致发光以来,人们便开始了多孔硅的发光特性及其发光机理的研究[2,3].我们在获得多孔硅材料的基础上,曾首次报道了多孔硅光电压的滞后衰减现象[4].在本文中主要对如上实验结果进行了分析和探讨.     

a-Si(n)/c-Si(p)异质结太阳电池薄膜硅背场的模拟优化

采用AFORS-HET数值模拟软件,对不同带隙的薄膜硅材料在a-Si(n)/c-Si(p)异质结太阳电池上的背场效果进行了模拟,分析了影响背场效果的原因,得到了薄膜硅背场在a-Si(n)/c-Si(p)异质结太阳电池上的适用条件为薄膜硅材料是带隙16 eV,硼掺杂浓度在10¹⁸cm^-3以上的微晶硅材料,其最佳厚度在5nm左右. 这种背场从工艺上易于实现,并且,与常用的Al扩散背场相比,在相同的掺杂浓度下,电池效率可以大大提高. 关键词： 薄膜硅 背场 硅异质结太阳电池     

不同气氛下多孔硅中电子偶素湮没行为研究

使用正电子湮没谱学方法,在不同气氛下对电化学腐蚀法制备的多孔硅中电子偶素的湮没行为进行了系统的研究.正电子湮没寿命谱测试结果表明,样品中存在长达40 ns的电子偶素湮没成分,并且进入多孔硅膜层的正电子约有80%形成电子偶素,具有非常高的电子偶素产额;在氧气气氛下,由于气体导致o-Ps发生自旋转化猝灭是使多孔硅样品中电子偶素寿命缩短的主要原因.结合正电子寿命-动量关联谱测量结果,分析了不同气氛下多孔硅样品中电子偶素湮没寿命及动量变化关系,讨论了多孔硅中电子偶素的湮没机理以及气氛对孔径计算理论模型的影响. 关键词： 电子偶素 正电子湮没谱学方法 多孔硅     

Nd0.7Sr0.3MnO3顺磁-铁磁转变的电子自旋共振谱

用电子自旋共振(ESR)在100～300K温区对Nd0.7Sr0.3MnO3的顺磁-铁磁相变进行了细致的观测.所得ESR信号显示,在居里温度附近温区,顺磁相中存在着铁磁团簇,铁磁相中也存在顺磁成分.巨磁电阻峰值出现在ESR谱形状变化急剧的温区.ESR线宽在顺磁态随温度升高而线性增大,在居里温度附近呈现了极小值.     

微纳混合结构黑硅的制备及其关键工艺技术讨论

黑硅是一种能大幅提高器件光电转换效率的新型电子材料,微纳混合结构黑硅是一种比普通黑硅材料更高效的新型黑硅材料,如何制备出大面积、形貌特征好、表面洁净度高的黑硅材料是制备高效的黑硅太阳能电池的前提。首先,利用湿法腐蚀方法,通过设计合适的反应固体装置和良好的工艺控制手段,在金字塔硅表面制备了大面积的微纳混合结构黑硅;然后,对其制备的关键工艺技术进行了研究讨论。实验结果表明,该方法制备的微纳混合结构黑硅具有形貌特征好、表面洁净度高和低表面反射率等特征。有效去除表面银沉积物后,该黑硅在300~1 100 nm范围内的加权平均反射率低至4.06%。该制备工艺方法适用于大面积高效微纳混合结构黑硅的规模制备,在高效黑硅太阳能电池领域具有重要的应用价值。     

多孔硅——一种新形态的硅材料

多孔硅（ｐｏｒｏｕｓ　Ｓｉｌｉｃｏｎ）是指通过对氢氟酸溶液中的晶体硅片进行阳极氧化，在硅衬底上形成的多孔态的硅材料．本文介绍了多孔硅的形成规律和结构形貌，并对其光学性质和形成机制仆行了简要的评介，最后以多孔硅在大规模集成电路中的应用为主讨论了它的技术应用．     

硅烯双层纳米管自旋劈裂及半金属特性研究

在低维材料体系中寻找半金属,对实现纳米自旋电子器件具有重要的研究意义.基于第一性原理密度泛函理论计算方法,研究了AB堆栈的双层硅烯结构及其自旋极化的电子结构间的映射关系,发现其导带底和价带顶都具有负的变形势.基于此,我们预测硅烯双层在弯曲应力作用下,原本简并的空间自旋分布对称性打破,其自旋简并的电子态会出现自旋劈裂,因此双层硅烯纳米管会出现我们预期的半金属性.计算结果表明,AB堆栈结构的硅烯双层纳米管(55, 0)出现了半金属态,并且具有较好的磁稳定性.该结果对低维材料体系实现半金属性提供理论借鉴.     

Bromine-adsorption behavior of a one-dimensional bromine-bridged mixed-valence palladium (II), (IV) complex, [Pd(chxn)2][PdBr2(chxn)2]Br4

The bromine-adsorption behavior of [Pd(chxn)₂][PdBr₂(chxn)₂]Br₄ (chxn: 1R,2R-cyclohexanediamine) has been investigated by elemental analysis, X-ray powder diffraction (XRD), ¹H NMR and ESR. From XRD, the reaction of the palladium complex with bromine was revealed to be reversible depending on the partial pressure of bromine around the complex. Elemental analysis suggested the adsorption of two Br₂ molecules per the formula unit. Temperature dependence of the ESR intensity showed the existence of Curie and thermally activated spins in both compounds with and without bromine-adsorption. The spin density, as well as the fraction of Curie spins, decreased after bromine-adsorption suggesting the oxidation of paramagnetic Pd(III) into Pd(IV). ¹H NMR spin-lattice relaxation of these compounds is determined by the coupling with the thermally activated spins as well as with the Curie spins.     

Palladium clusters in nanoporous carbon samples: Magnetic properties

The magnetic properties of nanoporous carbon samples were studied. The samples were prepared from silicon and boron carbides and contained palladium clusters incorporated into pores. Electron spin resonance (ESR) studies over a wide temperature range (3–100 K) showed that the palladium clusters have a significant effect on the electrical and magnetic characteristics of composite samples. In particular, the ESR spectrum of samples with palladium has a narrow line whose intensity varies with temperature following the Curie law, which indicates the formation of an ensemble of localized spins. Therefore, the hole conductivity of the carbon skeleton is partially compensated. The ESR spectra of C(SiC): Pd have a ferromagnetic resonance line, which suggests that some Pd clusters in pores are magnetically ordered. This line is absent in C(B₄C)B: Pd samples. However, the small variation of the resonance frequencies with temperature indicates that the C(B₄C): Pd samples also contain small magnetic inclusions. Original Russian Text ? B.D. Shanina, A.M. Danishevskiĭ, A.I. Veynger, D.A. Kurdyukov, S.K. Gordeev, 2009, published in Fizika Tverdogo Tela, 2009, Vol. 51, No. 3, pp. 596–603.     

ESR of pyro-graphite irradiated by ions—I. Low energy ion bombardments

Paramagnetic centers in pyrolytic graphite irradiated with low energy ions were studied by ESR. Above nitrogen temperature, only one sharp line was observed in spite of inhomogeneous distribution of defects caused by the irradiation. The g-value and width of the line from the irradiated part decreased monotonously with an increase in the fluence. By annealing, no change was observed in the g-value and little change in width. With decreasing measuring temperature, the g-value remained unchanged, but the width showed a trend to decrease at low temperatures. The temperature dependence of the intensity of the line followed nearly the Curie law, especially for low fluences. At temperatures below 15 K, the line split into two for low fluences. Localized spin centers were assigned to these lines. The correlation between localized spin centers and the pockets of disorder produced by the irradiation was discussed. The extent of the wave function of spin centers was presumed to be influenced by the disorder of the surroundings. The distribution rather than the concentration of defects was found to play an important role in the localization of spins.     

Magnetic Properties and Spin State Transition of Gallium Doped Perovskite Cobaltite Oxide

A series of Ga doping perovskite cobaltite La2/3Sr1/3 （Co1-y Gay）03 （y = 0, 0.1, 0.2, 0.3 and 0.4） are prepared by the standard solid-state reaction method. Their magnetic properties and Co ions spin state transitions are studied. Upon doping, no appreciable structure changes can be found. However, the corresponding Curie temperature sharply decreases and the magnetization is greatly reduced, indicating that Ga doping destroys the ferromagnetic interaction in the system. In addition, the high temperature magnetization data follow the Curie-Weiss law. At least one kind of Co ions （Co^3＋ or Co^4＋） favours the mixed spin state, and most Co ions are at the lower spin state （low and intermediate state）. With increasing Ga content, more Co ions transit to the higher spin state.     

Recent Advances in High-Frequency Electron Spin Resonance Detection Using a Microcantilever

Our recent developments in highly sensitive high-frequency electron spin resonance (ESR) using a microcantilever are reviewed. ESR signals of a Co Tutton salt microcrystal (<1 μg) have been detected at low temperature at frequencies up to 315 GHz under a static magnetic field using a microcantilever and a modulation technique. The achieved sensitivity is about 10⁹ spins/G at 4.5 K. Moreover, we have shown that similar ESR detection using a microcantilever is possible up to 130 GHz under a pulsed magnetic field without using a modulation technique. The achieved sensitivity is about 10¹¹ spins/G at 1.7 K. These results suggest that the ESR detection using a microcantilever is promising for applications to high-resolution and high-sensitivity terahertz ESR.     

Spatial extent of wave functions of gate-induced hole carriers in pentacene field-effect devices as investigated by electron spin resonance

An electron spin resonance (ESR) method is applied to a pentacene field-effect device to investigate gate-induced hole carriers in such devices. Clear field-induced ESR signals are observed, demonstrating that all of the field-injected carriers have S = 1/2 spins. Anisotropic ESR signals due to unpaired pi electrons show the molecular orientation at the interface in the devices. The spatial extent of the spin density distribution (wave function) of the carriers is evaluated from the ESR linewidth, accounting for the hyperfine structure, to be of the order of 10 molecules.     

Finite block spin phenomenology of spin glass

We herein explain the phase of spin glass by reference to finite block spin theory, in which the phase of the spin glass may be considered as being a ferromagnetic ordering between block spins comprised of random spins that have a majority of individual spins in a given sense. By making use of the Curie law of block spins, we obtained the magnetization, susceptibility, and specific heat for the lower and higher temperature approximations of the Brillouin function. Both the susceptibility and the specific heat thus obtained are in good agreement with existing experimental data, although in the latter case the agreement is less convincing near absolute zero temperature.     

用微米级LaNi5为催化剂生长的碳管的ESR谱研究

用微米级LaNi₅合金粉末为催化剂, 以乙炔为原料, 采用化学气相沉积(CVD)法合成了多壁碳纳米管. 在100~290 K温度下测量了41 μm≤d≤150 μm粒径催化剂制备的不同直径分布的碳纳米管的电子自旋共振（ESR）谱,研究了测量温度、微米级催化剂粒径及制备过程的氢气氛对生成的碳纳米管的ESR谱线型、g因子、线宽的影响. 发现碳纳米管的g因子随其直径的增大而增大,分别为2.040 0（催化剂粒径41 μm≤d≤50 μm, 碳纳米管的直径分布为10 nm到20 nm）和2.089 8（催化剂粒径100 μm≤d≤150 μm,碳纳米管的直径分布为70 nm到120 nm）. 发现小管径纳米管的ESR谱图有一个峰, 而大管径纳米管的ESR谱图有两个峰A和B, 且随测量温度的升高, 峰B强度增大.     

Electron spin resonance investigation of ultra-small double walled carbon nanotubes embedded in zeolite nanochannels

We report on the low temperature electron spin resonance (ESR) properties of ultra-small (0.45?nm) double walled carbon nanotubes (DWCNTs) embedded in zeolite nanochannels. An isotropic ESR signal is observed at g(c)?=?2.002?77 with the spin density (S?=?1/2)?～?10(19)?g(-1), which is suggested to originate from the carbon related point defects in the DWCNTs. Measurements of the ESR line width and signal intensity as a function of temperature indicate that the spins are of a localized nature as opposed to the conduction type electrons observed in large diameter CNTs. The results are consistent with the suggestion that electrons are trapped at interstitial defects. The observed linear frequency dependence of the ESR line width of embedded DWCNTs points to 'strain' as the prime source of broadening. By contrast, the study of free standing DWCNTs shows the presence of a distinctly superlinear frequency dependence of the signal width at low temperatures. The possible origin of the frequency dependence is discussed.     

单晶硅中硅氢键和氢致缺陷的电子自旋共振研究

本文先后用光致发光、核磁共振和电子自旋共振研究了单晶硅中硅氢键和氢致缺陷的性质。光致发光谱表明硅氢键引起了大量非辐射中心。观测和探讨了电子自旋共振测量与样品平均厚度的关系。本文克服了真空热处理中氢从表面扩散的困难,并避免了样品平均厚度大于1.00mm和小于0.85mm给电子自旋共振带来的困难,测得分别在纯氢气氛和氩气氛生长的单晶硅每立方厘米电子自旋数。对比二者,我们估算出氢的数量为4×10¹⁶/cm³,而硅氢键分离激活能约为0.1eV。前者与文献[6]和[10]符合得很好,后者比文献[11]测定的沉淀激活能低一个数量级。 关键词：