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开发了氢气甚高频(60MHz)容性耦合放电的PIC/MC模型.在模型中考虑了带电粒子(e,H+,H2+,H3+)与H2的21种碰撞反应过程,模拟了氢气甚高频放电射频电场和电势分布以及电子和氢离子(H+,H2+,H3+)粒子密度和平均能量分布,并与频率为13.56MHz的放电结果进行了比较.结果表明,相对于频率13.56MHz的放电,氢气甚高频放电等离子体电势增高,导致两电极附近的电场增强;另外,两鞘层厚度变窄并且电子和H3+离子平均能量减小,其总密度却增加.H3+离子为氢气甚高频放电空间的主要离子,H2+离子密度比H3+离子小约2～3个数量级.     

介质阻挡均匀大气压辉光放电数值模拟研究

通过数值求解一维电子、离子连续性方程和动量方程，以及电流连续性方程，计算了氦气介 质阻挡大气压辉光放电电子、离子密度和电场在放电空间的时空分布，以及放电电流密度和 绝缘介质板充电电荷密度随时间的变化. 分析讨论所加电压频率、幅值及介质板性质等对均 匀大气压辉光放电性质的影响. 当外加电压频率足够高时，大量离子被俘获在放电空间，空 间电荷场又引起足够多的电子滞留在放电空间. 这些种子电子使得在大气压下发生汤森放电 ，放电空间结构类似于低气压辉光放电，即存在明显的阴极位降区、负辉区、法拉第暗区和 等离子体正柱 关键词： 大气压辉光放电 介质阻挡 数值模拟 等离子体     

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建立了包含两种正离子的碰撞等离子体鞘层的流体模型,通过四阶龙格-库塔法模拟了碰撞对含有两种正离子的等离子体鞘层中的离子密度和速度分布产生的影响。结果表明,对于两种正离子的等离子体来说,鞘层中无论哪种离子与中性粒子碰撞频率的增加,该种离子的密度和速度分布都将呈现波动变化,密度是先增加后降低,速度是先降低后增加;而另一种离子的密度和速度呈单调变化。鞘边正离子的含量越少,受自身与中性粒子的碰撞频率增加,鞘层中该种离子密度先增加后降低的变化位置就越远离等离子体的鞘层边界。同时发现该种离子密度分布受自身碰撞频率增加,降低的幅度变化非常小。另外发现电子碰撞器壁产生的二次电子发射系数对质量较轻的离子影响要大一些。     

O2中α型射频放电的理论研究

根据射频放电中电流连续性方程、稳态时电子数密度的连续性方程以及电子的能量平衡方程,建立了气体放电氧碘激光器中α型射频放电等离子体的理论模型,通过数值求解得到了射频放电等离子体中电场、电子数密度的空间分布,分析了放电参数对放电特性的影响.结果表明采用频率高的射频放电会使放电空间电场降低,电子数密度增加,从而有利于单重氧的生成,为提高气体放电中单重氧的产率提供了理论依据.     

射频辉光放电CH4等离子体一维流体动力学模拟

完整建立一个关于射频辉光放电CH₄等离子体的流体动力学模型.模型包括基于迁移-扩散近似的粒子平衡方程、电子能量平衡方程,共包含了20种粒子(环境气体粒子,激发态粒子,离子和电子)和49类化学反应(电子-中性环境粒子、离子-中性环境粒子、激发态粒子-激发态粒子(中性环境粒子)).结果表明,在强电场区域有较高的电子反应率系数;等离子体中除源气体CH₄外,H₂,C₂H₆,C₃H₈,C₂H₄和C₂H₂也有较高的密度含量;激发态粒子中,CH₃含量最高,密度约为10¹⁹m^-3;在较低放电压力时(如18 Pa),CH₅⁺在离子成分中密度含量最高,当放电压力较高时(如67Pa),C₂H₅⁺在离子成分中占主导地位;除C₂H₅⁺外,其它各离子和激发态粒子在极板上的粒子流量随功率的增大逐渐升高.     

大气压射频氧气放电特性的数值模拟研究

基于漂移扩散近似,对大气压下氧气射频放电产生的等离子体建立了一维流体模型,包括了电子、正离子和负离子的连续性方程、电子能量方程及泊松方程。采用有限差分法对所建立的模型进行了自洽的数值模拟,得到了相应的数值结果。通过对所得数值结果的分析,研究了大气压下氧气放电的基本特性。研究表明,大气压氧气放电中等离子体密度可达到10¹²cm^-3 ,电子温度约在1.23eV,放电中主要的负离子是O^-离子;随着电压峰值的增加,电子密度、电子温度都增加,但n_O-/n_e 的比率先增加到7.5%又后减小到5%,在电压峰值为700V 时达到最大。     

极板电压与间距对大气压射频氩等离子体放电参数的影响

 基于1维流体力学模型,对大气压射频裸露金属电极氩气放电过程进行了研究。模型中考虑了氩等离子体放电过程中主要发生的激发和电离等7个反应过程,对等离子体反应产生的主要粒子,包括电子、氩原子离子Ar⁺、氩分子离子Ar2⁺和氩激发态Ar^*等,建立连续性方程、动量方程和电流平衡方程。分析了极板电压、极板间距对上述粒子数密度分布的影响。给出了电子,Ar⁺,Ar^*和Ar₂⁺密度随极板电压及间距变化的时空演化过程。得出极板电压或极板间距的改变会使放电空间的电场发生改变,对应一定的极板间距,极板电压有一个最佳值,极板电压和间距的变化会使对应的极板间有一个最佳电场值,而对应最佳电场有一个等离子体气体间最佳反应系数,从而使放电空间粒子数密度发生改变。     

基于气体放电等离子体射流源的模拟离子引出实验平台物理特性

离子引出过程是原子蒸气激光同位素分离中非常重要的物理过程之一,而其中关键的等离子体参数(等离子体初始密度和电子温度等)均会对离子引出特性产生影响.基于千赫兹电源驱动的氩气高压交流放电等离子体射流源,建立了离子引出模拟实验平台-2015 (IEX-2015),开发了用于诊断氩等离子体参数的"碰撞-辐射"模型,对等离子体射流区的电子温度和电子数密度等关键参数进行了测量.结果表明,电源输入功率和驱动频率以及工作气体流量均会对等离子体射流区的电子温度和数密度产生影响;在真空腔压强为10~(-2)Pa量级下,射流区电子数密度和电子温度的可调参数范围分别为10~9—10~(11)cm~(-3)和1.7—2.8 e V,这与实际离子引出过程中的等离子体参数范围相近.在此基础上,开展了不同引出电压、极板间距和电子数密度条件下初步的离子引出实验,所得到的离子引出电流变化规律亦与实际原子蒸气激光同位素分离中的离子引出特性定性一致.上述研究结果验证了在IEX-2015上开展离子引出模拟实验的可行性,为后续深入开展离子引出特性的实验研究准备了良好的条件.     

直流辉光放电等离子体轴向动力学过程的研究

采用磁流体动力学理论,考虑了电子与中性粒子的非弹性碰撞,应用有限差分法研究了直流辉光放电氩等离子体的轴向动力学过程,得到了氩等离子体密度、输运速度、温度以及电位的轴向分布,发现了气体压强和电极间距的变化对阴极区的电子密度有较大的影响,而对阴极区的离子密度的影响甚微。 关键词：     

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用密度调制的方法研究了等离子体中粒子输运问题。采用了注入脉冲式补充送气和超声分子束两种不同的密度调制方法。在HL-2A装置常规欧姆放电的情况下,运用有限差分法和Nagashima矩阵技术,求解了粒子平衡方程。计算出了粒子的输运系数(对流速度v和扩散系数D)。研究了粒子输运系数与等离子体线平均密度之间的关系。实验结果表明,在欧姆放电的情况下,等离子体芯部的粒子对流速度方向始终是向内的,并且密度低时,粒子输运系数(粒子扩散系数D和对流速度v)较大;密度高时,粒子输运系数较小。     

VHF等离子体光发射谱(OES)的在线监测

采用光发射谱(OES)测量技术，对不同制备条件下的甚高频(VHF)等离子体辉光进行了在线监 测.实验表明，VHF等离子体中特征发光峰(Si，SiH,H_α,H^*_β 等)的强度较常规的射 频(RF)等离子体明显增强，并且在制备μc-Si：H的工艺条件下(H稀释度R(H₂/S iH₄)=23 )，随激发频率的增加而增大，这些发光峰的变化趋势与材料沉积速率的变化规律较相似.Si H峰等的强度随气压的变化则因硅烷H稀释度及功率的不同而异：高H稀释(R=23)时，SiH峰强 度在低辉光功率下随反应气压的增大单调下降，在高辉光功率下随气压的变化呈现类高斯规 律；低H稀释(R=5．7)时， SiH峰随气压的变化基本上是单调下降的，下降速率也与功率有 关，这些结果表明，VHF-PECVD制备μc-Si：H和a-Si：H的反应动力学过程存在较大差异.此 外，随着激发功率的增大，Si，SiH峰都先迅速增大然后趋于饱和，并且随着H稀释率的增大 ，将更快呈现饱和现象.通过对OES结果的分析与讨论可知，VHF-PECVD技术沉积硅基薄膜可 以有效提高沉积速率，而且，硅基薄膜的沉积速率的进一步提高需要综合考虑H稀释度、气 压和功率等的匹配与优化. 关键词： 甚高频等离子体化学气相沉积 氢化硅薄膜 光发射谱     

The role of hydrogen in hydrogenated microcrystalline silicon film and in deposition process with VHF-PECVD technique

The role of hydrogen in hydrogenated microcrystalline silicon ($\mu $c-Si:H) thin films in deposition processes with very high frequency plasma-enhanced chemical vapour deposition (VHF-PECVD) technique have been investigated in this paper. With \textit{in situ} optical emission spectroscopy (OES) diagnosis during the fabrication of $\mu $c-Si:H thin films under different plasma excitation frequency $\nu _{\rm e }$ (60MHz--90MHz), the characteristic peak intensities ($I_{{\rm SiH}^*}$, $I_{{\rm H}\alpha^*}$ and $I_{{\rm H}\beta ^*}$) in SiHVHF-PECVD技术 氢化微晶硅 光发射光谱 薄膜学VHF-PECVD technique, hydrogenated microcrystalline silicon, role of hydrogen, optical emission spectroscopyProject supported by the Natural Science Foundation of Guangdong Province, China (Grant No 05300378), the State Key Development Program for Basic Research of China (Grant Nos G2000028202 and G2000028203) and the Program on Natural Science of Jinan University, Guangzhou, China (Grant No 51204056).2005-11-252005-11-252006-01-05The role of hydrogen in hydrogenated microcrystalline silicon （μc-Si：H） thin films in deposition processes with very high frequency plasma-enhanced chemical vapour deposition （VHF-PECVD） technique have been investigated in this paper. With in situ optical emission spectroscopy （OES） diagnosis during the fabrication of μc-Si：H thin films under different plasma excitation frequency Ve （60MHz-90MHz）, the characteristic peak intensities （IsiH＊, IHα＊ and IHβ＊ ） in SiH4＋H2 plasma and the ratio of （IHα＊ ＋ IHβ＊ ） to IsiH＊ were measured; all the characteristic peak intensities and the ratio （IHα＊ ＋ IHβ＊ ）/IsiH＊ are increased with plasma excitation frequency. It is identified that high plasma excitation frequency is favourable to promote the decomposition of SiH4＋H2 to produce atomic hydrogen and SiHx radicals. The influences of atomic hydrogen on structural properties and that of SiHx radicals on deposition rate of μc-Si：H thin films have been studied through Raman spectra and thickness measurements, respectively. It can be concluded that both the crystalline volume fraction and deposition rate are enhanced with the increase of plasma excitation frequency, which is in good accord with the OES results. By means of FTIR measurements, hydrogen contents of μc-Si：H thin films deposited at different plasma excitation frequency have been evaluated from the integrated intensity of wagging mode near 640 cm^-1. The hydrogen contents vary from 4% to 5%, which are much lower than those of μc-Si：H films deposited with RF-PECVD technique. This implies that μc-Si：H thin films deposited with VHF-PECVD technique usually have good stability under light-soaking.     

低温湿氧氧化提高多孔硅发光的稳定性

用低温湿氧氧化方法对多孔硅进行后处理,获得了光致发光强度强、发光稳定的样品,顺磁共振谱表明这种样品表面的悬挂键密度较小,通过对样品红外光谱的测试和分析,指出SiH(O₃),SiH(SiO₂),SiH₂(O₂)结构的产生是实验中多孔硅稳定性提高的原因. 关键词：     

Infrared and Quantum-Chemical Studies of Dimethylsilane

Infrared spectra of (CH₃)₂SiH₂ and (CH₃)₂SiD₂ have been reinvestigated. Quantum-chemical calculations of geometry and force fields have been made at the HF, MP2, and B3LYP levels, followed by scaling of the force field with 14 independent parameters. Several vibration frequencies are reassigned. Bond lengths, force constants, scale factors, and electrical properties are compared with those in other methylsilanes. Both Si-H and Si-C bonds are weakened by α-methyl substitution. The C-H bonds in the methyl groups differ slightly in length and stretching frequency in ways familiar in hydrocarbons. An increase in SiH stretching intensity per bond with methylation is predicted theoretically and found by experiment. The sizes of the negative charges associated with both stretching and bending of the SiH bonds in the methylsilanes increase with the Mulliken charge with progressive methylation.     

Superconducting behavior in compressed solid SiH4 with a layered structure

The electronic and lattice dynamical properties of compressed solid SiH4 have been calculated in the pressure range up to 300 GPa with density functional theory. We find two energetically preferred insulating phases with P2(1)/c and Fdd2 symmetries at low pressures. We demonstrate that the Cmca structure having a layered network is the most likely candidate of the metallic phase of SiH4 over a wide pressure range above 60 GPa. The superconducting transition temperature in this layered metallic phase is found to be in the range of 20-75 K.     

氢稀释对纳米晶硅薄膜晶化特性的影响及薄膜生长机理

以SiH4与H2作为前驱气体,采用射频等离子增强化学气相沉积技术制备了纳米晶硅薄膜.利用Raman散射和红外吸收光谱等技术,对不同氢稀释比条件下薄膜的微观结构和键合特性进行了研究.结果表明,随着氢稀释比增加,薄膜的晶化率明显提高,而氢稀释比过高时,薄膜晶化率呈现减少趋势.红外吸收光谱分析表明,纳米晶硅薄膜中氢的键合模式与薄膜的晶化特性密切相关.随着氢稀释比增加,薄膜中整体氢含量和SiH2键合密度明显减少,而在高氢稀释比条件下,氢稀释比增加导致薄膜中SiH2键合密度和整体氢含量增加.     

Optical emission spectroscopy study on depositionprocess of microcrystalline silicon

This paper reports that the optical emission spectroscopy (OES) is used to monitor the plasma during the deposition process of hydrogenated microcrystalline silicon films in a very high frequency plasma enhanced chemical vapour deposition system. The OES intensities (SiH\sj{*}, H微晶硅 VHF-PECVD 发射光谱学 薄膜物理学microcrystalline silicon, VHF-PECVD, optical emission spectroscopy2005-11-092005-11-092005-12-12This paper reports that the optical emission spectroscopy （OES） is used to monitor the plasma during the deposition process of hydrogenated microcrystalline silicon films in a very high frequency plasma enhanced chemical vapour deposition system. The OES intensities （Sill^＊, H^＊ and H^＊β） are investigated by varying the deposition parameters. The result shows that the discharge power, silane concentrations and substrate temperature affect the OES intensities. When the discharge power at silane concentration of 4% increases, the OES intensities increase first and then are constant, the intensities increase with the discharge power monotonously at silane concentration of 6%. The SiH^＊ intensity increases with silane concentration, while the intensities of H^＊α and H^＊β increase first and then decrease. When the substrate temperature increases, the SiH^＊ intensity decreases and the intensities of H^＊α and H^＊β are constant. The correlation between the intensity ratio of IH^＊α/ISiH^＊ and the crystalline volume fraction （Xc） of films is confirmed.     

硅甲烷CARS光谱的研究

测量和分析了硅甲烷(SiH_4)v_1带和v_3带的CARS光谱,并采用偏振CARS技术,解除了v_1带的影响,获得了完全的v_3带的CARS谱.偏振测量和理论模拟计算给出了v_1带和v_3带Q支峰值间的频率位移及两者喇曼跃迁截面平方的比值.     

Transforming carbon nanotubes by silylation: an ab initio study

We use ab initio density functional calculations to study the chemical functionalization of single-wall carbon nanotubes and graphene monolayers by silyl (SiH(3)) radicals and hydrogen. We find that silyl radicals form strong covalent bonds with graphene and nanotube walls, causing local structural relaxations that enhance the s p(3) character of these graphitic nanostructures. Silylation transforms all carbon nanotubes into semiconductors, independent of their chirality. Calculated vibrational spectra suggest that specific frequency shifts can be used as a signature of successful silylation.     

Luminescent-wavelength tailoring silicon-rich silicon nitride LED

Wavelength tunable photoluminescence （PL） of Si-rich silicon nitride （SRSN） film with buried Si nanocrystals （Si-ncs） grown by plasma enhanced chemical vapor deposition （PECVD） under Sill4 and NH3 environment is investigated. Intense broadband visible emissions tunable from blue to red can be obtained from the as-deposited SiNs thin films with increasing NH3 flow rate from 150 to 250 sccm and detuning the SiH4/NH3 flow ratio during deposition. To date, the normalized PL wavelength of SiNx films after anneal- ing could be detuned over the range of 385-675 nm by decreasing the NH3 flow rate, corresponding to an enlargement on Si-nc size from 1.5-2 to 4-5 nm. The PL linewidth is decreased with increasing ammonia flow rate due to the improved uniformity of Si-ncs under high NH3 flow rate condition. In addition, the PL intensity is monotonically increasing with the blue shift of PL wavelength due to the increasing density of small-size Si-ncs. The ITO/SiNx/p-Si/Al diode reveals highly resistive property with the turn-on voltage and power-voltage slope of only 20 V and 0.18 nW/V, respectively. The turn-on voltage can further reduce from 20 to 3.8 V by improving the carrier injection efficiency with p-type Si nano-rods.