Nano silica aerogel-induced formation of an organic/alloy biphasic interfacial layer enables construction of stable high-energy lithium metal batteries

Lithium metal batteries represent promising candidates for high-energy-density batteries, however, many challenges must still be overcome,e.g., interface instability and dendrite growth. In this work, nano silica aerogel was employed to generate a hybrid film with high lithium ion conductivity(0.6 mS cm^(-1)at room temperature) via an in situ crosslinking reaction. TOF-SIMS profile analysis has revealed conversion mechanism of hybrid film to Li–Si alloy/Li F biphasic interface layer, suggesting that the Li–Si alloy and Li F-rich interface layer promoted rapid Li+transport and shielded the Li anodes from corrosive reactions with electrolyte-derived products. When coupled with nickel-cobalt-manganese-based cathodes, the batteries achieve outstanding capacity retention over 1000 cycles at 1 C. Additionally the developed film coated on Li enabled high coulombic efficiency(99.5%) after long-term cycling when coupled with S cathodes. Overall, the results presented herein confirm an effective strategy for the development of high-energy batteries.

Influence of the lattice parameter of the AlN buffer layer on the stress state of GaN film grown on(111)Si

GaN films grown on(111)Si substrate with different lattice parameters of the AlN buffer layer by metal–organic chemical vapor deposition are studied.The stress states obtained by different test methods are compared and it is found that the lattice parameter of the AlN buffer layer may have a significant effect on the stress state in the initial stage of subsequent GaN film growth.A larger compressive stress is beneficial to improved surface morphology and crystal quality of GaN film.The results of further orthogonal experiments show that an important factor affecting the lattice parameter is the growth rate of the AlN buffer layer.This work may be helpful for realizing simple GaN-on-Si structures and thus reducing the costs of growth processes.

Theoretical Studies on the Si(001)-SiO_2 Interface Structure

Novel models （2× 1） of Si（001）-SiO2 interface structure have been established. The method of the first-principle General Gradient Approximation （GGA） is employed to structurally optimize the established theoretical models under the K-point space of periodic boundary condition. The structures after optimization have been analyzed, and the results show that the interfaces present in disordered state and both Si-O-Si and Si=O structures exist. Meanwhile, the bonding of surface structure is analyzed via the graphics of electron localization function（ELF）.

Primary Mg_(2)Si phase and Mg_(2)Si/α-Mg interface modified by Sn and Sb elements in a Mg-5Sn-2Si-1.5Al-1Zn-0.8Sb alloy

The microstructure of primary Mg_(2)Si and the interface of Mg_(2)Si/α-Mg modified by Sn and Sb elements in an as-cast Mg-5Sn-2Si-1.5Al-1Zn-0.8Sb(wt.%) alloy were investigated.In the primary Mg_(2)Si phase not only the Si atoms but also the Mg atoms could be substituted by Sn and Sb atoms,resulting in the slightly reduced lattice constant a of 0.627 nm.An OR of Mg_(2)Si phase and α-Mg in the form of[001]Mg_(2)Si‖[01■1]α,(220)Mg_(2)Si‖(0■12)αwas discovered.Between primary Mg_(2)Si phase and α-Mg matrix two transitional nano-particle layers were formed.In the rim region of primary Mg_(2)Si particle,Mg_(2)Sn precipitates sizing from 5 nm to 50 nm were observed.Adjacent to the boundary of primary Mg_(2)Si particle,luxuriant columnar crystals of primary Mg_(2)Sn phase with width of about 25 nm and length of about100 nm were distributed on the α-Mg matrix.The lattice constant of the Mg_(2)Sn precipitate in primary Mg_(2)Si particle was about 0.756 nm.Three ORs between Mg_(2)Sn and Mg_(2)Si were found,in which the Mg_(2)Sn precipitates had strong bonding interfaces with Mg_(2)Si phase.Three new minor ORs between Mg_(2)Sn phase and α-Mg were found.The lattice constant of primary Mg_(2)Sn phase was enlarged to 0.813 nm owing to the solution of Sn and Sb atoms.Primary Mg_(2)Sn had edge-to-edge interfaces with α-Mg.Therefore,the primary Mg_(2)Si particle and α-Mg were united and the interfacial adhesion was improved by the two nano-particles layers of Mg_(2)Sn phase.

Forward and reverse electron transport properties across a CdS/Si multi-interface nanoheterojunction

The electron transport behavior across the interface plays an important role in determining the performance of op- toelectronic devices based on heterojunctions. Here through growing CdS thin film on silicon nanoporous pillar array, an untraditional, nonplanar, and multi-interface CdS/Si nanoheterojunction is prepared. The current density versus voltage curve is measured and an obvious rectification effect is observed. Based on the fitting results and model analyses on the forward and reverse conduction characteristics, the electron transport mechanism under low forward bias, high forward bias, and reverse bias are attributed to the Ohmic regime, space-charge-limited current regime, and modified Poole-Frenkel regime respectively. The forward and reverse electrical behaviors are found to be highly related to the distribution of inter- facial trap states and the existence of localized electric field respectively. These results might be helpful for optimizing the preparing procedures to realize high-performance silicon-based CdS optoelectronic devices.

First-principles calculations of the hole-induced depassivation of SiO2/Si interface defects

The holes induced by ionizing radiation or carrier injection can depassivate saturated interface defects.The depassivation of these defects suggests that the deep levels associated with the defects are reactivated,affecting the performance of devices.This work simulates the depassivation reactions between holes and passivated amorphous-SiO_(2)/Si interface defects(HP_(b)+h→P_(b)+H^(+)).The climbing image nudged elastic band method is used to calculate the reaction curves and the barriers.In addition,the atomic charges of the initial and final structures are analyzed by the Bader charge method.It is shown that more than one hole is trapped by the defects,which is implied by the reduction in the total number of valence electrons on the active atoms.The results indicate that the depassivation of the defects by the holes actually occurs in three steps.In the first step,a hole is captured by the passivated defect,resulting in the stretching of the Si-H bond.In the second step,the defect captures one more hole,which may contribute to the breaking of the Si-H bond.The H atom is released as a proton and the Si atom is three-coordinated and positively charged.In the third step,an electron is captured by the Si atom,and the Si atom becomes neutral.In this step,a Pb-type defect is reactivated.

Passivation and dissociation of P_(b)-type defects at a-SiO_(2)/Si interface

It is well known that in the process of thermal oxidation of silicon,there are P_(b)-type defects at amorphous silicon dioxide/silicon(a-SiO_(2)/Si)interface due to strain.These defects have a very important impact on the performance and reliability of semiconductor devices.In the process of passivation,hydrogen is usually used to inactivate P_(b)-type defects by the reaction P_(b)+H_(2)→P_(b)H+H.At the same time,P_(b)H centers dissociate according to the chemical reaction P_(b)H→P_(b)+H.Therefore,it is of great significance to study the balance of the passivation and dissociation.In this work,the reaction mechanisms of passivation and dissociation of the P_(b)-type defects are investigated by first-principles calculations.The reaction rates of the passivation and dissociation are calculated by the climbing image-nudged elastic band(CI-NEB)method and harmonic transition state theory(HTST).By coupling the rate equations of the passivation and dissociation reactions,the equilibrium density ratio of the saturated interfacial dangling bonds and interfacial defects(P_(b),P_(b)0,and P_(b)1)at different temperatures is calculated.

Effect of Metallurgical Behaviour at the Interface between Ceramic and Interlayer on the Si_3N_4/1.25Cr-0.5Mo Steel Joint Strength

By using newly developed CuNi5~25Ti16~28 B rapldly solidifled brazing filler the joining of Si3 N4/1.25Cr-0.5Mo steel has been carried out with interlayer method. If employing the interlayer structure of steel (0.2 mm)/W (2.0 mm)/Ni(0.2 mm), the joint strength can be increased greatly compared with employing that of Ni/W/Ni, and the three point bend strength of the Joint shows the value of 261 MPa. The metallurgical behaviour at the interface between Si3N4 and the interlayer has been studied. It is found that Fe participated in the interfacial reactions between Si3N4 and the brazing filler at the Si3N4/steel (0.2 mm) interface and the compound Fe5Si3 was produced. However, since the reactions of Fe with the active Ti are weaker than those of Ni with Ti, the normal inter facial reactions were still assured at the interface of Si3N4/steel (0.2 mm) instead of Si3N4/Ni (0.2 mm), resulting in the improvement of the joint strength. The mechanism of the formation of Fe5Si3 is also discussed. Finally, some ideas to further ameliorate and simplify the interlayer structure are put forward.

CRYSTALLOGRAPHIC PROPERTIES OF AN INHERENT LOW－ENERGY INTERFACE（1■1）Cu／／（0001）_（AIN）IN Cu－AlN BICRYS

A model Cu-AlN composite has been prepared by ion implantation technique and annealing. The atomic configuration and lattice relationship of a low-energy inherent interface(11)Cn//(0001)AlN were studied by using transmission electron microscopy and geometrical modelling. By analysing the dichromatic pattern of the composite,a primary structural unit of the interface atomic configuration was determined for purpose of HREM image simulations and of studying the structurul relaxation state in the near-interface region.

Microstructure of interaction interface between Al-Si,Zn-Al alloys and Al_2O_(3p)/6061Al composite

Interaction behaviors between Al-Si, Zn-Al alloys and Al2O)3p)/6061Al composite at different heating temperatures were investigated. It is found that Al2O)3p)/6061Al composite can be wetted well by AlSi-1, AlSi-4 and Zn-Al alloys and an interaction layer forms between the alloy and composite during interaction. Little Al-Si alloys remain on the surface when they fully wet the composite and Si element in Al-Si alloy diffuses into composite entirely and assembles in the composite near the interface of Al-Si alloy/composite to form a Si-rich zone. The microstructure in interaction layer with Si penetration is still dense. Much more residual Zn-Al alloy exists on the surface of composite when it wets the composite, and porosities appear at the interface of Zn-Al alloy/composite. The penetration of elements Zn, Cu of Zn-Al alloy into composite leads to the generation of shrinkage cavities in the interaction layer and makes the microstructure of Al2O)3p)/6061Al composite loose.

AlN缓冲层对Si基GaN外延薄膜性质的影响

采用金属有机化合物化学气相沉积(MOCVD)方法制备了不同AlN缓冲层厚度的GaN样品,研究了AlN缓冲层厚度对GaN外延层的应力、表面形貌和晶体质量的影响。研究结果表明:厚度为15 nm的AlN缓冲层不仅可以有效抑制Si扩散,而且还给GaN外延层提供了一个较大的压应力,避免GaN薄膜出现裂纹。在该厚度AlN缓冲层上制备的GaN薄膜表面光亮、无裂纹,受到的张应力为0.3 GPa,(0002)和(1012)面的高分辨X射线衍射摇摆曲线峰值半高宽分别为536 arcsec和594 arcsec,原子力显微镜测试得到表面粗糙度为0.2 nm。

V/Ⅲ比对Si基AlN薄膜结构特性的影响

采用金属有机物化学气相外延法(MOCVD)在Si(111)衬底上生长了200nm厚的AlN薄膜,研究了V/III比对AlN薄膜晶体质量及表面六角缺陷的影响。结果表明,当V/III比为2 400时,得到的样品表面最平整,晶体质量最好,表面粗糙度为1.32nm,(002)半峰宽为0.615°,(102)半峰宽为0.689°。通过扫描电子显微镜(SEM)观察样品表面,发现当V/III比过高或者过低时,AlN薄膜的表面都会变得粗糙,六角形缺陷也会增多,合适的V/III比有助于抑制表面六角缺陷的产生。

AlN/Si(111)衬底上4H-SiC的CVD外延生长研究

利用CVD的方法在Al N/Si(111)衬底上成功实现了4H-SiC薄膜的异质外延生长,用高分辨X射线衍射仪(HRXRD)、扫描电子显微镜(SEM)、喇曼散射(Raman scattering)对所得样品的结构特征、表面形貌等进行了表征测量。XRD测量结果显示得到的SiC薄膜具有单一的晶体取向;Raman散射谱线初步表明得到的SiC薄膜为4H型态。衬底温度过低,不利于Si、C原子选择合适的格点位置成键,外延薄膜晶体质量不高;衬底温度过高,H2的刻蚀作用和表面原子的解吸附作用增强,不利于SiC的成核生长。C/Si比过小,薄膜表面会形成Si的小液滴;C/Si比过大,薄膜中会产生Si空位形式的微缺陷。因此,研究表明在Al N/Si(111)衬底上外延4H-SiC的最佳衬底温度为1230~1270℃,较为理想的C/Si比值为1.3。

Si基MOCVD生长AlN深陷阱中心研究

通过 PL 谱和 Raman谱对 MOCVD生长 Si基 Al N的深陷阱中心进行了研究 ,发现三个深能级 Et1 ,Et2 ,Et3,分别在 Ev 上 2 .6 1,3.10 ,2 .11e V.Et1 是由氧杂质和氮空位 (或 Al间隙原子 )能级峰位靠近重合共同引起的 ,Et2 、Et3都是由于衬底 Si原子扩散到 Al N引起的 .在 Si浓度较低时 ,Si主要以取代 Al原子的方式存在 ,产生深陷阱中心Et2 .Si浓度高于某个临界浓度时 ,部分 Si原子以取代 N原子位置的方式存在 ,形成深陷阱中心 Et3.实验还表明 ,即使经高温长时间退火 ,Al N中 Et1 和 Et2

采用AlN缓冲层在Si(111)衬底上生长GaN的形貌

针对Si衬底上生长GaN具有的特有形貌进行了研究,分析采用扫描电镜(SEM)、X射线能谱仪(EDS)、原子力显微镜(AFM)等手段,研究了使用AlN作为缓冲层的GaN的生长模式、缺陷形成机理、应力释放机制.并且发现缓冲层厚度和外延层生长温度对裂纹和表面缺陷的形成有很大的影响.

Si(111)衬底高温AlN缓冲层厚度及其结构特性

通过高分辨X射线衍射、光致发光、二次离子质谱(SIMS)、原子力显微镜和同步辐射X射线衍射分析了AlN缓冲层的厚度对GaN外延层的影响.实验表明,在缓冲层厚度为13～20nm之间时,GaN外延层的张应力最小,同时晶体质量和光学质量达到最优值.此外,SIMS分析表明,当AlN缓冲层位于13～20nm之间时,可有效抑制Si的扩散.

Al/AlN/Si MIS结构的电学性质

用S i(111)上M OCVD生长的晶态A lN制备出性能良好的A l/A lN/S i(111)M IS结构,用C-V技术首次系统研究了A l/A lN/S iM IS结构的电学性质。用A l/A lN/S iM IS结构的C-V技术测量了A lN的极化特性,得出A lN层的极化强度为-0.000 92 C/m2;揭示了A lN/S i界面存在连续分布的载流子陷阱态,给出了陷阱态密度在S i禁带中随能量的分布;还观察到A lN界面层存在Et-Ev(A lN)=2.55 eV的分立陷阱中心。

双AlN插入层法在Si图形衬底上进行AlGaN/GaN HEMT的MOCVD生长

双AlN插入层方法被用来在Si(111)图形衬底上进行AlGaN/GaN高迁移率晶体管(HEMT)的金属有机物化学气相沉积(MOCVD)外延生长。Si图形衬底采用SiO2掩膜和湿法腐蚀(无掩膜)两种方法进行制备。高温生长双AlN插入层用来释放GaN外延层和Si衬底之间由于晶格失配和热失配而产生的张应力。AlGaN/GaN HEMT的生长特性被讨论和分析。在使用优化的双AlN插入层之前,可以在图形[1-100]方向观察到比[11-20]方向更多的由于应力而引起的裂纹。这是由于GaN在(1-100)面比(11-20)更稳定。建议在图形设计中,长边应沿着[11-20]方向进行制备。拉曼测试显示在图形凹角处比凸角处有更大的拉曼频移,证明在图形凹角处有更大的张应力。

AlN/Si_3N_4纳米多层膜的显微结构及力学性能

采用射频磁控溅射方法制备了AlN、Si3N4单层薄膜和调制比为1的不同调制周期的AlN/Si3N4纳米多层膜。薄膜采用X射线衍射仪、X射线反射仪、高分辨率透射电子显微镜、原子力显微镜和纳米压痕仪进行表征。结果表明:AlN是多晶,Si3N4呈非晶,多层膜的界面非常尖锐;单层膜及多层膜均呈岛状生长,多层膜的表面粗糙度介于两单层膜之间,并且随着调制周期的增加,粗糙度下降;多层膜在所研究的层厚范围内,硬度值比根据混合法则计算得到的值高3.5GPa左右,没有出现超硬效应。

激光分子束外延法制备AlN/Si异质结的电学性质

采用激光分子束外延法在Si(111)衬底上制备出沿c轴取向的AlN薄膜,在此基础上制备了Au/AlN/Si金属-绝缘体-半导体(MIS)结构。研究了结构的电流传输机制、AlN/Si界面处的界面态密度值及分布情况。结果表明:AlN/Si异质结具有很好的整流特性,电流传输符合空间电荷限制传输机制,理想因子为2.88;结构的界面态密度约为1.1×10^(12) eV^(-1)·cm^(-2),主要分布在距离Si衬底价带顶0.26eV附近,由生长过程中引入的O杂质、N空位/N替代和Si原子代替N原子形成的Al-Si键组成。