分子动力学模拟不同入射能量的SiF2与SiC的相互作用

采用分子动力学模拟方法研究了入射能量对SiF2与SiC样品表面相互作用的影响。本次模拟选择的入射初始能量分别为0.3,1,5,10和25 eV。模拟结果显示SiF2分解率与Si和F原子的沉积率有密切的关系。沉积的Si和F原子在SiC表面形成一层SixFy薄膜。随入射能量的增加,薄膜厚度先增加后减小,薄膜中Si-Si键密度增大。构成薄膜的主要成分SiFx(x=1~4)中主要是SiF和SiF2,随入射能量的增加,薄膜成分由SiF2向SiF转变。     

入射角度对Ar~+与SiC表面相互作用影响的分子动力学模拟

采用分子动力学模拟方法研究了入射角度对Ar+与SiC样品表面相互作用的影响。由模拟结果可知,入射角度对样品原子溅射影响很大。随着入射角度的增大,Si原子和C原子的溅射量先增加后减小。相同入射角度下,Si原子的溅射阈值比C原子的小,Si原子的溅射量大于C原子的溅射量。初始样品在Ar+以不同角度轰击2000次后的形貌各异。产物中主要以Si原子和C原子为主,有少量的Si类和C类产物。入射角度对产物Si原子的角度分布几乎没有影响,而对产物C原子的角度分布有较小的影响。     

分子动力学模拟样品温度对F刻蚀SiC的影响

利用分子动力学模拟方法研究了在低能F原子刻蚀SiC表面过程中样品温度对刻蚀的影响。由模拟结果可知,随着温度的升高,F在样品表面的沉积量和散射量均呈下降趋势,而发生溅射的F的量和与样品作用生成挥发物质的F的量逐渐增加。Si的刻蚀量均随着温度的升高而升高。样品中Si原子的刻蚀主要是通过生成SiF4得以实现的,C原子的刻蚀主要是通过生成CFx(x=1～3)等挥发性物质实现的。     

F原子与Si表面相互作用的动力学研究

采用分子动力学方法模拟了F原子与Si表面相互作用,F原子入射能量分别为0.3,1,3,5,7和9 eV。在模拟过程中,F原子的沉积率与Si表面悬键密度有关,而Si原子的刻蚀率与表面晶格结构破坏程度有关,随着Si原子刻蚀率的增加,样品高度降低。在不同能量F原子作用下,样品Si表面形成Si-F反应层。Si-F反应层的厚度随入射能量的增加而增加,其组成成分对产物有至关重要的影响。     

低能斜入射离子束诱导单晶硅纳米结构与光学性能研究

为了研究低能Ar+离子束在不同入射角度下对单晶硅表面的刻蚀效果及光学性能,使用微波回旋共振离子源,对单晶Si(100)表面进行刻蚀,采用原子力显微镜、非接触式表面测量仪和傅里叶变换红外光谱仪对刻蚀后硅片的表面形貌、粗糙度和光学透过率进行了测量.实验结果表明:当离子束能量为1000 eV、束流密度为265μA·cm-2、刻蚀时间为30min时,离子束入射角度从0°增加到30°,样品表面出现条纹状结构.入射角度在0°～15°,随着角度增加,样品表面粗糙度增加,条纹周期减小,光学透过率提高;而在15°～ 30°范围内,随着角度增加,粗糙度开始减小,条纹周期增大,同时光学透过率降低.继续增加入射角度,条纹状结构逐渐消失,入射角度到45°时,粗糙度和光学透过率达到最小值;增加入射角度到55°,样品表面出现自组织点状结构,表面粗糙度急剧增大,光学透过率随着角度增加开始增加;继续增加离子束入射角度到80°,表面粗糙度和光学透过率继续增加,样品表面呈现出均匀有序的自组织柱状结构;此后,随着入射角度的增加,表面粗糙度又开始减小,光学透过率降低.自组织条纹结构到柱状结构的转变是溅射粗糙化和表面驰豫机制相互作用的结果.     

Ar~+与氟化的Si样品相互作用机制的研究:分子动力学模拟

采用分子动力学方法模拟了Ar+与表面含有C,F反应层的Si样品的相互作用过程,以了解Ar+与氟化的Si的作用机制。为了和相对应的实验结果做比较,选择了两种样品,表面富F样品和表面富C样品。模拟结果表明,对于表面富F样品,能清楚地看到Si的刻蚀且随着入射能量的增加Si的刻蚀增加。当入射Ar+数量到达一定程度后Si的刻蚀完全停止。对于富C样品,几乎没有发生Si的刻蚀,这是由于Si-C键对Si的刻蚀起阻碍作用。     

入射角度对Ti/Al(001)沉积薄膜微观结构的影响

采用分子动力学方法模拟Ti在Al(001)表面的薄膜生长过程,计算不同入射角度下Ti薄膜的表面粗糙度、堆积密度、径向分布函数、键对含量比。结果表明,当入射角度小于30°时,其对Ti薄膜粗糙度、堆积密度的影响很小,而当入射角度大于30°时,Ti薄膜粗糙度增加、堆积密度下降;入射角度对Ti薄膜微观结构的影响很小,且Ti薄膜以fcc结构为主。     

低能He+、Ar+、Xe+轰击SiC的蒙特卡诺模拟

应用蒙特卡诺程序SRIM对He 、Ar 、Xe 轰击SiC的微观过程进行了模拟.对不同能量(100～500eV)以及不同角度(0～85°)下He 、Ar 、Xe 轰击SiC引起的溅射率、溅射原子分布、溅射原子能量以及入射离子在SiC中的分布情况进行了分析比较.结果表明对于原子量较小的He 入射SiC所引起的溅射主要是由进入表面之下的背散射离子产生的碰撞级联造成的,溅射原子具有较高的能量;对于原子量较大的Ar 、Xe 入射所引起的溅射主要是由进入SiC内部的离子直接产生的碰撞级联产生,溅射原子的能量相对较低.随着离子入射角度的逐渐增加,SiC的溅射率逐渐增加,在70°左右达到溅射峰值,随着入射角度的继续增加,入射离子的背散射不能使碰撞级联充分扩大,反冲原子的生成效率急剧降低,导致溅射率开始急剧下降.     

化学气相沉积SiC涂层反应特性及沉积过程的模拟研究

借助基于有限元原理的COMSOL软件和分子动力学模拟原理的Reax FF软件对化学气相沉积技术制备SiC涂层的反应特性及沉积过程进行模拟研究，为高温抗氧化复合涂层体系中SiC中间层的工艺优化及制备提供理论支持。结果表明，化学气相沉积SiC涂层过程包括前驱体三氯甲基硅烷(CH₃SiCl₃)的扩散过程和热解反应过程，SiC涂层在扩散过程不会生长，仅从10^-4 s后的热解反应过程开始生长，沉积生长过程同时伴随涂层的解离。随着入射粒子能量的增大，单位时间内沉积到基底表面的Si和C粒子数不断增加。提高粒子入射能量有利于提高SiC涂层的致密度，当入射粒子能量大于2 eV时可以实现SiC涂层的均匀生长，而当入射能量高于6 eV时，解离的Si和C粒子数量增大，不利于SiC涂层的生长。综合而言，当入射能量为3 eV时，化学气相沉积的SiC涂层综合性能最佳。     

金刚石表面形成Ti3SiC2的反应机理

采用Ti、Si、TiC、金刚石磨料为原料,通过放电等离子烧结(SPS),制备了Ti3SiC2陶瓷结合剂金刚石材料.研究结果表明,Ti-Si-2TiC试样经SPS加热的过程中位移、位移率和真空度在1200℃时发生明显变化,表明试样发生了物理化学变化.XRD分析结果表明1200℃时试样发生化学反应生成了Ti3SiC2.随着温度升高,试样中Ti3SiC2含量逐渐增加.当烧结温度为1200℃、1300℃、1400℃和1500℃时,产物中Ti3SiC2含量分别为65.9%、79.97%、87.5%和90.1%.在Ti/Si/2TiC粉料中添加适量的金刚石5%和10%进行烧结,并未抑制Ti3SiC2的反应合成.SEM观察表明,金刚石与基体结合紧密,同时其表面生长着发育良好的Ti3SiC2板条状晶粒.提出了一种金刚石表面形成Ti3SiC2的机制,即金刚石表面的碳原子首先与周围的Ti反应生成TiC,然后TiC再与Ti-Si相发生化学反应,生成Ti3SiC2.     

Molecular dynamics simulations of CF3 etching of SiC

Molecular dynamics simulations were performed to investigate CF₃ continuously bombarding SiC surfaces with energies of 100, 150 and 200 eV at normal incidence and room temperature. The simulated results show that the etching rates of Si and C atoms increase linearly with the incident energy. The etch rate of Si atoms is much more than that of C atoms. A carbon-rich surface layer is observed which is in good agreement with experiments. Under bombarding by CF₃, an F-containing reaction layer is formed through which Si and C atoms are removed. In reaction layer, SiF and CF species are dominant. The formation mechanisms of ejected products are discussed. In etching products, SiF₃ is dominant. It is found that etching of C atoms in SiC is controlled by physical sputtering, while etching of Si atoms in SiC is controlled by chemical sputtering.     

SiC材料的低速率浅刻蚀工艺研究

对比研究了SiC材料在CF4+O2混合气体中的ICP刻蚀和RIE刻蚀,获得了刻蚀速率、刻蚀表面粗糙度随刻蚀功率、偏置功率、工作真空、氧含量等工艺条件的变化规律,研究结果表明,通过牺牲一定的刻蚀速率可以获得原子量级的刻蚀表面粗糙度,能够满足SiC微波功率器件研制的要求.     

Black SiC formation induced by Si overlayer deposition and subsequent plasma etching

Black SiC formation by plasma etching with SF₆/O₂ chemistry is reported. Black SiC was produced by depositing Si overlayer on SiC and then etching the Si/SiC stack sequentially, thus replicating the black Si morphology to SiC. Black SiC is obtained with almost zero reflectance over the wavelengths from 300 nm to 1050 nm. Thicker Si film was advantageous, and it was important to optimize the etch condition considering both the black Si morphology and the flattening effect of SiC.     

3C-SiC/Si(111)的掠入射X射线衍射研究

在衬底温度为1000℃条件下, 利用固源分子束外延(SSMBE)技术在Si衬底上生长3C-SiC单晶薄膜. RHEED结果显示在Si(111)上所生长的SiC薄膜为3C-SiC, 并与衬底的取向基本一致. 采用同步辐射掠入射X射线衍射(GID)技术并结合常规X射线衍射(XRD)研究了SiC薄膜内的应变和晶体质量. 常规衍射的联动扫描曲线得到薄膜处于双轴张应变状态. 3C-SiC薄膜和Si衬底的晶格失配和热膨胀系数失配是导致双轴张应变的原因. 根据不同角度的掠入射衍射Phi扫描的摇摆曲线结果, 发现薄膜晶体质量在远离SiC/Si界面区变好. 这是由于SiC薄膜中的缺陷随着远离界面逐渐减少的原因. GID和XRD的摇摆曲线结果表明薄膜中镶嵌块的倾斜大于扭转, 表明SiC薄膜在面内的晶格排列要比垂直方向更加有序.     

Si对SiC－Al系统浸润行为的影响

用液滴技术（Ｔｈｅ　Ｓｅｓｓｉｌｅ　Ｄｒｏｐ　Ｔｅｃｈｎｉｑｕｅ）、ＳＥＭ、ＥＤＳ等研究了Ｓｉ对ＳｉＣ－Ａｌ系统浸润行为的影响，结果表明，在较低温度下，Ｓｉ在熔融Ａｌ合金中的含量不明显影响Ａｌ对ＳｉＣ的浸润行为，然而，在高温下ＳｉＣ和Ａｌ的接触角θ值随时间而减小的速率随Ｓｉ含量的增加而增大；ＳｉＣ－Ａｌ系统从非浸润到浸润的转变温度随Ｓｉ含量的增加而降低；Ｓｉ的添加引起Ａｌ合金在ＳｉＣ表面扩展和向ＳｉＣ基体渗透，而且扩展和渗透的程度随Ｓｉ含量增加而增大。说明在Ａｌ合金中添加Ｓｉ可促进对ＳｉＣ的浸润。本研究还证实了基体参加反应可增强金属Ａｌ对ＳｉＣ陶瓷的浸润能力。     

Formation of microcrystalline SiC films by chemical transport with a high-pressure glow plasma of pure hydrogen

The formation of microcrystalline 3C-SiC films on Si substrates by the plasma-enhanced chemical transport method was investigated using a pure hydrogen glow plasma at 0.027 MPa. In this method, no source gas was necessary. Instead, the erosion products of a sintered 3C-SiC plate in a hydrogen plasma were used as the deposition source. By Fourier transform infrared (FT-IR) absorption gas analysis, the species generated by the hydrogen etching of sintered SiC were found to be SiH₄ and CH₄, which can serve as precursors for SiC film formation. The etch rate of sintered SiC by hydrogen plasma decreased with increasing source temperature. The maximum etch rate of the sintered SiC was 450 nm/min at an input power of 47 W/cm². Films prepared by this method at substrate temperatures (T_sub) of 600 and 1073 K were analyzed by FT-IR absorption spectroscopy. An absorption peak at 800 cm^- 1 related to Si-C bonds was clearly observed, but no significant hydrogen-related absorption peaks, such as C-H and Si-H, were observed in the prepared films. The deposition rate of SiC was about 8 nm/min, independent of T_sub. The SiC films had a columnar structure, and their surface morphologies revealed faceted growth. With decreasing T_sub, the lateral grain size became large. The current-voltage characteristics of a prepared SiC/Si heterojunction np diode showed rectifying behavior, demonstrating that the doping of an SiC film can be achieved without a doping gas source. The dopant distribution near the SiC/Si interface deduced from capacitance-voltage measurements suggests that the precise control of the initial growth stage is important to obtain a good SiC/Si interface.     

A new single-component low-cost emitter etch-back process for silicon wafer solar cells

A way of achieving lightly doped emitter is a combination of a heavy emitter diffusion and emitter etch back, which has an added advantage of phosphorous diffusion gettering. However, this chemical emitter etch-back process must fulfil some critical requirements, e.g. cost-effectiveness, near-conformal Si etching even after deep emitter etch back, controlled Si etch rate, post-etch clean Si surface and lowest safety issues in chemical handling and drainage. In this work, we report a new low-cost (less than 1 US Cents/wafer), single-chemical, non-acidic, high-throughput emitter etch-back process for tube-diffused emitters for crystalline Si wafers. This process uses only sodium hypochlorite solution at 80 °C as the Si etchant. This process is versatile with its applications on phosphorous and boron tube-diffused monocrystalline Si and phosphorous tube-diffused multicrystalline Si wafers. The preparation, usage and drainage of this highly diluted solution are easy and safe. The Si etching process leads to excellent spatial uniformity over large-area Si wafers (243 cm²). With deep etch back resulting in a change of sheet resistance by ~60 Ω/sq, the standard deviation value changes by only 2.7%. High surface conformity in the etch-back surface is evident from reflectance studies. Quasi-steady-state photoconductance and photoluminescence imaging are used to demonstrate improved electrical parameters of the etch-back wafers.     

2D-SiC/SiC复合材料损伤耦合力学行为

基于轴向和45°偏轴加载实验,分别获得2D-SiC/SiC复合材料在单一轴向应力和复合应力状态下纤维束轴向方向上的拉伸、压缩和面内剪切应力-应变行为,计算分析材料在复合应力状态下的损伤耦合力学行为。结果表明,在45°偏轴拉伸和压缩复合应力状态下材料损伤耦合力学行为的起始应力分别约为40MPa和-100MPa。复合应力状态下材料纤维束轴向方向上的拉伸损伤和面内剪切损伤进程间具有相互促进作用,面内剪切损伤对压缩损伤进程具有促进作用,但是压缩应力分量对面内剪切损伤进程具有明显的抑制作用;上述损伤耦合作用随着应力水平的增加而越发显著。由试件断口电镜扫描结果可知,复合应力状态下材料纤维束轴向方向上3个应力分量对材料内部0°/90°和45°3种取向基体裂纹开裂损伤进程的影响作用,是2D-SiC/SiC复合材料产生损伤耦合力学行为的主要细观损伤机制。     

Broadband and wide-angle antireflection subwavelength structures of Si by inductively coupled plasma etching using dewetted nanopatterns of Au thin films as masks

We report the broadband and wide-angle antireflection subwavelength structures (SWSs) on silicon (Si) substrate by inductively coupled plasma (ICP) etching using gold (Au) nanopatterns as etch masks. The reflectance depends strongly on the etched profile of Si SWSs which is influenced by both thermal dewetting and etching conditions. The size, shape, and array geometry of nano-sized patterns, which are produced via the thermal dewetting of Au thin films, are optimized under proper heat treatment. The etched depth and shape of Si nano tips are controlled additionally by ICP power, thus achieving the efficient antireflection characteristics. The optimized Si SWS with the tapered structure and sharp tips at high ICP power leads to a significantly low reflectance value of < 1% at wavelengths of 350-1100 nm. Furthermore, it exhibits a wide-angle antireflection property of < 7.5% at incident angles of 8-70° over a wide wavelength range of 300-1100 nm.