硅和锗纳米线的原子排布和电荷分布的密度泛函紧束缚方法研究

低维硅锗材料是制备纳米电子器件的重要候选材料,是研发高效率、低能耗和超高速新一代纳米电子器件的基础材料之一,有着潜在的应用价值。采用密度泛函紧束缚方法分别对厚度相同、宽度在0.272 nm~0.554 nm之间的硅纳米线和宽度在0.283 nm~0.567 nm之间的锗纳米线的原子排布和电荷分布进行了计算研究。硅、锗纳米线宽度的改变使原子排布,纳米线的原子间键长和键角发生明显改变。纳米线表层结构的改变对各层内的电荷分布产生重要影响。纳米线中各原子的电荷转移量与该原子在表层内的位置相关。纳米线的尺寸和表层内原子排列结构对体系的稳定性产生重要影响。     

孔洞和孪晶界对银纳米线形变行为联合影响的分子动力学模拟

Based on molecular dynamics simulations, the plastic deformation of silver nanowires under uniaxial tension has been studied systematically. In this paper, the mechanical properties of [111]-oriented twin nanowires with different hole sizes have been studied. The existence of holes has no effect on the elastic deformation stage. The hole on the twin boundary has two main roles in the plastic deformation stage. During the initial stages of plastic deformation, the main function of the hole is to produce new dislocations as dislocation sources at small hole sizes.Upon increasing the hole size, the main effect changes to stop dislocation slip. During the late stages of plastic deformation, the two functions of the hole complement each other, upon increasing the hole size, the function of the hole as dislocation sources becomes obvious, leading to weakening of the plasticity of the nanowires.     

单晶ZnO、TiO_2纳米线拉伸力学特性的分子动力学研究

采用分子动力学方法,模拟了不同加载速度、不同温度下单晶ZnO、TiO_2纳米线的拉伸破坏过程.通过模拟结果,对比、分析了两种单晶金属氧化物纳米线拉伸力学特性的差异.研究表明,1)ZnO纳米线的断裂机制为:表面微裂纹-微孔-微裂纹与微孔贯穿-断裂,而TiO_2纳米线的断裂机制为:局部屈服-颈缩-断裂;2)TiO_2纳米线的承载能力优于ZnO纳米线,而承受变形的能力劣于ZnO纳米线;3)温度较低的情况下,纳米线的抗拉性能较好;加载速度越高,纳米线的抗载性能越好,而抗变形能力越差.     

温度对金属纳米线势能分布的影响

采用三维分子动力学模拟方法,以面心立方金属银为研究对象,基于Finnis-Sinclair型嵌入原子法(EAM)多体势,模拟研究了纳米线势能分布特征在常温下及其在不同温度直到熔化过程中的变化,给出了常温及不同温度银纳米线势能分布比例和势能分布函数.结果表明:常温下,纳米线高势能原子比例随纳米线横截面尺寸的减小而增大,势能分布函数曲线各峰位几乎与纳米线横截面尺寸无关;纳米线熔化前的势能分布函数曲线具有多个波峰,随着温度增加,峰数减少且峰位右移;熔化后,多峰特征消失,只有一个宽化的峰.     

化学气相沉积法中SnO2一维纳米结构的控制生长

以Sn和SnO为源材料,化学气相沉积法中通过控制反应物配比及载气中的氧含量等宏观实验条件,实现了SnO2一维纳米结构的控制生长,成功获得各种不同横向尺度的SnO2纳米线、纳米带以及直径连续变化的针状纳米结构. 通过扫描电子显微镜、X射线衍射仪对不同实验条件下所制备的样品进行形貌和晶格结构表征,认为高温生长点附近锡与氧的相对含量是控制SnO2一维纳米结构生长的关键因素;并在此基础上对SnO2一维纳米结构的生长机理进行了深入的讨论.     

基于偏置纳米线的石墨烯表面等离激元调制器

开发高性能的电光调制器对于构建片上光子回路非常重要.鉴于纳米线结构具备独特的电场横向束缚特点,设计一种基于纳米线的混合表面等离激元波导电光调制器,该调制器由偏置双硅纳米线、双石墨烯层以及置于双石墨烯层之间的银纳米线构成.利用二维时域有限差分算法计算分析结构参数对器件调制性能的影响.模拟结果表明,所设计的调制器在1550 nm的工作波长下可以实现较为出色的调制性能,其3 dB调制带宽高达250 GHz,调制深度和功耗分别高于0.15 dB/μm和低于11.5 fJ/bit,该调制器可为新一代高性能集成电光调制器的开发提供设计思路.     

无机矿化剂辅助水热合成高长径比的α-Fe2O3多孔纳米线

本文以K₂SO₄为矿化剂,在100 ℃低温水热条件下,制备出大量形貌均一、高分散的直径约40 nm、长度为2~3 μm的α-FeOOH纳米线。该纳米线在300 ℃煅烧2 h后,得到一维形貌保持良好且表面具有多孔结构、长径比可达20的α-Fe₂O₃纳米线。通过XRD、FTIR、TG-DSC、HRTEM、SAED以及N₂物理吸附技术对产物的形貌和结构进行了表征。研究发现,无机盐对一维纳米线形貌的控制至关重要,还详细讨论了K₂SO₄在α-FeOOH纳米线的成核和生长过程中所起的作用。     

Microfluidic System for Synthesis of Trigonal Selenium Nanowires

<正>A microfluidic system was developed for the synthesis of trigonal selenium(t-Se) nanowires,which was composed of a glass microchip coupled with a poly(methyl methacrylate)(PMMA) microchip.In the glass microchip, amorphous selenium(a-Se) colloid was prepared by reducing selenious acid with an excess amount of hydrazine at a temperature of 100℃.In the coupled PMMA microchip,a-Se was transformed into more stable t-Se seeds via sonication at room temperature.The residence time of the reactants in both microchips was optimized by varying the dimension and length of the microchannel each.The t-Se nanowires were formed by anisotropic growth of selenium crystallite during sonication and aging under the assistance ofβ-cyclodextrin(β-CD).Various stages of the nanowires' growth were investigated.The as-synthesized products were characterized by powder X-Ray diffraction(XRD),Raman spectroscopy,scanning electron microscopy(SEM),transmission electron microscopy(TEM) and selected-area electron diffraction(SAED).