硼磷掺杂小直径单壁碳纳米管的第一性原理研究简

利用基于密度泛函理论的第一性原理计算方法,研究了小直径锯齿形单壁碳纳米管(3,0)的硼(B)、磷(P)单个原子掺杂和B/P共掺杂效应.计算了B、P单原子掺杂的形成能、能带结构和电子态密度,分析得出B、P掺杂(3,0)单壁碳纳米管是可行的,并且碳纳米管的导电性没有发生明显改变.本文还计算了在不同掺杂位点,(3,0)金属性碳纳米管的形成能和能带结构,发现B/P共掺杂也是可行的,B和P趋于形成B/P对,并且B/P的掺入使(3,0)金属性碳纳米管的能带打开,由金属性变成半导体性.     

稀土对金属纳米粒子-介质复合薄膜(Ag-BaO)光电发射性能的增强

用真空蒸发沉积的方法制备了掺杂稀土的金属纳米粒子介质复合薄膜(Ag-BaO薄膜).与不掺杂稀土的Ag-BaO薄膜相比,其光电发射能力提高了近40%.透射电镜分析表明,掺杂稀土后,Ag-BaO薄膜中的Ag纳米粒子明显细化、球化、密度增大.这表明Ag纳米粒子的细化,使得其在光作用下,光电子更容易通过隧道效应穿过界面位垒逸出,导致光电发射能力增强     

金刚石薄膜在多晶铜和磷脱氧铜基片上的生长

分别采用99.99%的多晶铜片和99.95%的磷脱氧铜片作为沉积金刚石薄膜的基片，通过热丝化学汽相沉积法在两种基片上都获得了大面积、自支撑的多晶金刚石膜.使用高分辨率光学显微镜、扫描电子显微镜、Raman光谱和X射线衍射比较分析了两种铜基片上的金刚石膜.脱氧铜上的金刚石膜质量并不亚于多晶铜上的金刚石膜，而且它的成核密度、生长速率以及应力都高于多晶铜上金刚石膜的同类参数.特别采用了退火工艺和优化的生长条件来获得大面积的连续金刚石膜. 关键词：     

稀土镧对真空蒸发沉积银纳米粒子团聚的影响

用透射电镜（TEM）和扫描电镜（SEM）研究了稀土镧对真空蒸发沉积银纳米粒子的影响.结果表明,稀土镧对真空蒸发沉积银纳米粒子有明显的细化作用.稀土镧对银纳米粒子的细化作用,是由于稀土镧增强了基底对银原子的吸附能,使镧和银结合形成的复合小银粒子局限于固定位置,进而减少了相互团聚所致.     

CLUSTER NUCLEATION LIMITED BY GROWTH PATTERN COVERAGE IN THIN FILM PREPARATION FROM VAPOR

In the early stage of thin film preparation from vapor, growth patterns consisting of stable clusters will gradually cover almost the entire substrate surface. During this process, the density of single atoms is zero on growth patterns and the nucleation of clusters will proceed in the substrate parts uncovered by these patterns. The influence of growth pattern coverage on the nucleation of thin films has not been considered wholly in the classical theory of thin films. We will systematically study the influence of growth pattern coverage and give some correction formulas for the widely used classical theory of thin films. It was found that the classical nucleation rate is proportional to the square of the uncovered area. The corrected formulas are of particular importance in the dominant coverage case.     

硼磷掺杂小直径单壁碳纳米管的第一性原理研究

利用基于密度泛函理论的第一性原理计算方法,研究了小直径锯齿形单壁碳纳米管（3,0）的硼（B）、磷（P）单个原子掺杂和B/P共掺杂效应. 计算了B、P单原子掺杂的形成能、能带结构和电子态密度,分析得出B、P掺杂（3,0）单壁碳纳米管是可行的,并且碳纳米管的导电性没有发生明显改变. 本文还计算了在不同掺杂位点,（3,0）金属性碳纳米管的形成能和能带结构,发现B/P共掺杂也是可行的,B和P趋于形成B/P对,并且B/P的掺入使（3,0）金属性碳纳米管的能带打开,由金属性变成半导体性.     

稀土镧对薄膜中银纳米粒子的细化作用

通过更换基底材料,证实了稀土镧对AgBaO薄膜中银纳米粒子的细化作用.用LewisCampbell的薄膜理论分析表明,稀土镧对银纳米粒子的细化作用机理是,基底吸附稀土镧增强了基底对银原子的等效吸附能和基底表面徙动激活能,使镧和银结合形成的复合小银粒子在基底表面的徙动扩散运动受到削弱,进而减少了相互团聚所致.基底表面徙动激活能增量在0.04—0.07eV之间,相应的基底对银原子的等效吸附能增量在0.08—0.42eV之间 关键词： 细化 稀土 纳米粒子 粒度     

BaO半导体薄膜在外加垂直表面电场作用下的近紫外光吸收增强现象研究

通过对真空蒸发沉积制备的BaO半导体薄膜在外加垂直表面电场作用下光吸收特性的测试, 实验上观察到BaO薄膜在近紫外波段的光吸收随电场强度的增加而明显增强.理论分析表明, BaO半导体薄膜在外加垂直表面电场作用下发生能带倾斜,价带电子隧穿带间位垒而在带隙 中出现的概率增加,近紫外波段光吸收增强是光子协助隧道穿越的结果.不同能量光子激发 下电场作用引起的BaO薄膜光吸收增强现象是夫兰茨-凯尔迪什(Franz-Keldysh)效应和斯塔 克(Stark)效应在金属氧化物半导体材料上的体现. 关键词： 金属氧化物半导体薄膜 光子协助隧道效应 电致吸收 夫兰茨-凯尔迪什效应     

镶嵌在SiO2薄膜中InAs纳米颗粒的Raman散射

对镶嵌在SiO2 薄膜中纳米InAs颗粒的Raman散射谱进行了研究 .与大块InAs晶体相比 ,InAs纳米颗粒的Raman散射谱具有相似的特征 ,即由纵光学声子模和横光学声子模组成 ,但是散射峰宽化并红移 .用声子限域效应解释了散射峰的红移现象 ,并结合InAs纳米颗粒的应力效应解释了红移量与理论值的差异 .     

Revision of single atom local density and capture number varying with coverage in uniform depletion approximation and its effect on coalescence and number of stable clusters

In vapour deposition,single atoms (adatoms) on the substrate surface are the main source of growth.The change in its density plays a decisive role in the growth of thin films and quantum size islands.In the nucleation and cluster coalescence stages of vapour deposition,the growth of stable clusters occurs on the substrate surface covered by stable clusters.Nucleation occurs in the non-covered part,while the total area covered by stable clusters on the substrate surface will gradually increase.Carefully taking into account the coverage effect,a revised single atom density rate equation is given for the famous and widely used thin-film rate equation theory,but the work of solving the revised equation has not been done.In this paper,we solve the equation and obtain the single-atom density and capture number by using a uniform depletion approximation.We determine that the single atom density is much lower than that evaluated from the single atom density rate equation in the traditional rate equation theory when the stable cluster coverage fraction is large,and it goes down very fast with an increase in the coverage fraction.The revised equation gives a higher value for the ’average’ capture number than the present equation.It also increases with increasing coverage.That makes the preparation of single crystalline thin film materials difficult and the size control of quantum size islands complicated.We also discuss the effect of the revision on coalescence and the number of stable clusters in vapour deposition.