Advances in understanding of transparent conducting oxides

The band structures of some transparent conducting oxides are calculated using the screened exchange hybrid functional. The optical properties and band gaps of the CuAlO₂ defossalite family follow the expected chemical trends. The limits to the doping of n- and p-type oxides are examined in terms of the dopant compensation by native defects. The accessible range of the Fermi energy under doping is that for which compensating native defects have a positive formation energy. These energy limits are aligned on a band offset diagram. N-dopable oxides have a conduction band minimum that lies deep below the vacuum level, while p-dopable oxides have a valence band top that lies high towards the vacuum level. The nature of electron conduction in amorphous InGaZnO_x type oxides is discussed, in terms of the nature of localisation and the density of states at the mobility edge.     

金属间化合物Ca_3Si_4光学性质的第一性原理计算

使用基于密度泛函理论的第一性原理赝势平面波方法,对Ca3Si4块体进行了详细的计算研究,得到了金属间化合物Ca3Si4是一种间接带隙半导体,禁带宽度为0.372 eV;价带主要由Si的3s和3p态电子构成,导带主要由Ca的3d态电子构成。其光学性质结果为:静态介电常数为19,折射率为4.35,吸收系数最大峰值为1.56×105cm-1,能量损失峰的最大值约在8.549 eV处。     

Highly Oriented Nanofibrils of Regioregular Poly(3‐hexylthiophene) Formed via Block Copolymer Self‐Assembly in Liquid Crystals

A novel method making use of block copolymer self‐assembly in nematic liquid crystals (LCs) is described for preparing macroscopically oriented nanofibrils of π‐conjugated semiconducting polymers. Upon cooling, a diblock copolymer composed of regioregular poly(3‐hexylthiophene) (P3HT) and a liquid crystalline polymer (LCP) in a block‐selective LC solvent can self‐assemble into oriented nanofibrils exhibiting highly anisotropic absorption and polarized photoluminescence emission. An unusual feature of the nanofibrils is that P3HT chains are oriented along the fibrils' long axis. This general method makes it possible to use LCs as an anisotropic medium to grow oriented nanofibrils of many semiconducting polymers insoluble in LCs.     

SrTiO_3双功能陶瓷中TiO_2掺杂的作用

研究了ＴｉＯ２掺杂对ＳｒＴｉＯ３电容－压敏双功能陶瓷晶粒生长特性和电性能的作用规律。研究结果表明ＴｉＯ２添加量较小时瓷体不能实现半导化。随着ＴｉＯ２添加量的增大,烧结后的表观电阻率减小,压敏电压和非线性指数减小,表观介电常数增大。ＳＥＭ观察发现ＴｉＯ２添加量较小时晶粒内部出现裂痕,较多的ＴｉＯ２添加量利于晶粒的长大。     

RTV涂膜在电解质液膜下的半导体转变现象

为了了解RTV涂膜在电解质液膜下的半导体转变规律,采用电位-电容法结合Mott-Schottky分析技术研究了室温硫化(RTV)涂膜在质量分数为5%的硫酸钠溶液中的导电行为。研究发现,RTV涂膜表现为极弱的p型半导体特征,电子受体密度NA约为1019m-3。随着浸泡时间的延长,RTV涂膜的导电行为从初期的p型半导体转变为绝缘体,RTV涂膜的空间电荷层电容CSC变化不大。随着测试频率的增加,RTV涂膜的CSC则逐渐减小。这一现象对RTV涂料的应用有一定指导意义。     

(Sr,Ca)TiO_3系复合功能陶瓷的涂覆离子热扩散

采用碱金属离子液相涂覆热扩散方法,研究了涂覆离子、热扩散条件等对(Sr,Ca)TiO_3系陶瓷电性能的影响;用电子探针(EPA)分析了涂覆离子在晶粒边界的浓度分布;根据中间夹层的双 Schottky势垒模型,对测量出的C—V特性进行了计算和拟合,求得各种热扩散条件下的晶界势垒高度。讨论了扩散条件、电性能、晶界势垒之间的内在联系。     

In-Situ Observation of SiC Bulk Single Crystal Growth by XRD System

In-situ analysis for SiC bulk single crystal growth was reported using vertical X-ray diffractometer system. A furnace for SiC sublimation growth combined with the XRD system which possessed three kinds of functions including topography, rocking curve measurement and crystal growth rate monitoring was developed. These functions could contribute as a powerful tool finding the optimum growth condition by dynamic observation in the crucible. In this study, the in-situ X-ray topographs succeeded to capture dynamic elongation of defects and dislocation generated in the SiC growing crystals. The in-situ rocking curve measurement reviled appearance of mosaic structure in the SiC crystal grown with high growth rate. The in-situ growth rate monitoring also succeeded very precisely using the direct X-ray beam absorption. On the base of findings and facts obtained by the in-situ observations, the importance for the SiC growth was discussed.     

Determination of Ring-OSF Position in Czochralski Silicon Single Crystals by Numerical Analysis of Distribution of Grown-in Defects

A numerical analysis technique that incorporates Voronkov's model were examined and used to estimate the distribution of defects during crystal growth. By comparisons of the distribution of the density of LSTD and the position of R-OSF in non-nitrogen-doped (non-N-doped) and nitrogen-doped (N-doped) silicon crystals, it is found that the results of the numerical analyses agree with practically evaluated data. The observations suggest that the R-OSF nucleus is a VO2 complex that is formed by bonds between oxygen atoms and residual vacancies consumed during the formation of void defects. This suggests that Voronkov's model can be used to accurately predict the generation and growth of defects in silicon crystals. This numerical analysis technique was also found to be an effective method of estimating the distribution of defects in silicon crystals during crystal growth.