基于手性声子晶体的谷拓扑声输运

研究手性风车形散射体构建的谷拓扑声波导。具有右手与左手手性风车形散射体的声子晶体具有截然不同的声谷拓扑特性。当两种手性风车形散射体从-60°旋转到60°时,其所构建的声子晶体均出现2次偶然简并的狄拉克点与谷霍尔相变。基于两种具有相反谷霍尔相的手性声子晶体构建的谷拓扑声波导,在其重叠体带隙内存在一对局域在波导分界面处的谷态边缘态。实验研究表明,该边缘态可以很好的支持谷拓扑声输运,且对弯曲与无序两种缺陷具有一定的鲁棒性.     

缺陷单层和双层石墨烯的拉曼光谱及其激发光能量色散关系

拉曼光谱作为一种无破坏性、快速且敏锐的测试技术已经成 为表征石墨烯样品和研究其缺陷的最重要的实验手段之一. 本论文用离子注入在单层和双层石墨烯中产生缺陷, 并利用拉曼光谱研究了存在缺陷时单层和双层石墨烯的一阶和二阶拉曼模, 单层石墨烯的D模为双峰结构, 而双层石墨烯的D模具有四峰结构. 同时, 利用四条激光线系统地研究了本征和缺陷单层和双层石墨烯的拉曼峰频率的激发光能量依赖关系, 并基于石墨材料的双共振拉曼散射机理指认了离子注入后样品各拉曼峰的物理根源. 关键词： 石墨烯 缺陷 拉曼光谱 能量色散关系     

非对称Halo异质栅应变Si SOI MOSFET的二维解析模型

为了进一步提高深亚微米SOI (Silicon-On-Insulator) MOSFET (Metal-Oxide Semiconductor Field Effect Transistor) 的电流驱动能力, 抑制短沟道效应和漏致势垒降低效应, 提出了非对称Halo异质栅应变Si SOI MOSFET. 在沟道源端一侧引入高掺杂Halo结构, 栅极由不同功函数的两种材料组成. 考虑新器件结构特点和应变的影响, 修正了平带电压和内建电势. 为新结构器件建立了全耗尽条件下的表面势和阈值电压二维解析模型. 模型详细分析了应变对表面势、表面场强、阈值电压的影响, 考虑了金属栅长度及功函数差变化的影响. 研究结果表明,提出的新器件结构能进一步提高电流驱动能力, 抑制短沟道效应和抑制漏致势垒降低效应, 为新器件物理参数设计提供了重要参考. 关键词： 非对称Halo 异质栅 应变Si 短沟道效应     

甘氨酸色氨酸寡肽链的红外光谱的密度泛函研究

运用密度泛函理论, 在6-31 G(d) 基组水平上对甘氨酸色氨酸交替组成的六种寡肽链结构进行几何优化, 并进行了结合能和振动光谱地分析. 结果表明, 寡肽的生长利于结构的稳定性. 随着肽链的生长, 单一基团的振动存在蓝移或奇偶震荡现象; 同类官能团的耦合振动存在红移现象; 而肽链端部基团的振动频率基本不变. 这些丰富的频移现象和尺寸效应、耦合效应、诱导效应、奇偶效应等因素共同竞争有关. 该结果对应用红外光谱对寡肽链的残基数及长度地测量等工作有指导意义. 关键词： 寡肽链 红外光谱 耦合效应 尺寸效应     

基于光声光谱技术的NO,NO2气体分析仪研究

NO, NO₂是大气污染源中的常见气体, 对环境具有严重的危害性. 为检测污染源中这两种气体的浓度, 构建了成本较低的基于红外热辐射光源的光声光谱气体检测系统. 分析计算得到了NO, NO₂ 在2500–6667 nm波段吸收谱线. 通过建立光声传输线RLC振荡电路模型和仿真得到品质因数、声压大小与谐振腔长、内腔半径以及调制频率的关系, 据此设计了光声池几何结构. 实验表明该系统所测得的光声信号与气体浓度有很好的线性关系, 并且对NO, NO₂气体极限检测灵敏度分别达到4.01 和1.07 μL. 通过调节激光发射波长和选取滤波片, 该系统还可用于其他微量气体的浓度检测. 关键词： 大气污染 光声光谱 气体检测     

磁控溅射制备W掺杂VO2/FTO复合薄膜及其性能分析

为了获得相变温度低且热致变色性能优越的光学材料, 室温下在F:SnO₂ (FTO)导电玻璃基板表面沉积钨钒金属膜, 再经空气气氛下的热氧化处理, 制备了W掺杂VO₂/FTO复合薄膜, 利用X射线光电子能谱、X射线衍射和扫描电镜对薄膜的结构和表面形貌进行了分析. 结果表明: 高温热氧化处理过程中没有生成W, F, V混合氧化物, W以替换V原子的方式掺杂. 与采用相同工艺和条件制备的纯VO₂/FTO复合薄膜相比, W掺杂VO₂薄膜没有改变晶面取向, 仍具有(110)晶面择优取向, 相变温度下降到35 ℃左右, 热滞回线收窄到4 ℃, 高低温下的近红外光透过率变化量提高到28%. 薄膜的结晶程度明显提高, 表面变得平滑致密, 具有很好的一致性, 对光电薄膜器件的设计开发和工业化生产具有重要意义. 关键词： W掺杂 2')" href="#">VO₂ FTO导电玻璃 磁控溅射     

Evolution of geometrical structures,stabilities and electronic properties of neutral and anionic Li n Cu λ (n = 1–9, λ = 0, −1) clusters: compare with pure lithium clusters

The structural evolution, stabilities, and electronic properties of copper-doped lithium Li _n Cu^λ (n?=?1–9, λ?=?0, ?1) clusters have been systematically investigated using a density functional method at PW91PW91 level. Extensive searches for ground-state structures were carried out, and the results showed the copper tends to occupy the most highly coordinated position and form the largest probable number of bonds with lithium atoms. By calculating the binding energies per atom, fragmentation energies and the HOMO-LOMO gaps, we found LiCu, Li₇Cu, LiCu^?, Li₂Cu^? and Li₈Cu^? clusters have the stronger relative stability and enhanced chemical stability. The content and pattern of frontier MOs for the most stable doped isomers were analysed to investigate the bond nature of interaction among Li and Cu atoms. The results show some σ-type and π-type bonds are formed among them, and with small admixture of the Cu d characters. To achieve a deep insight into the electron localization and reliable electronic structure information, the natural population analysis and electron localization function were performed and discussed.     

Anisotropic charge transport in flavonoids as organic semiconductors

A quantum mechanical approach has been used to investigate on the potential for using two naturally occurring flavonoids: quercetin and luteolin as candidates for organic semiconductor. Selection of flavonoids enables to evaluate the effects of hydroxyl group structural features. The relationship between molecular packing and charge transport in flavonoids is presented. The calculated results indicate that quercetin should be an ideal candidate as high-performance p-type organic semiconductor material, while luteolin is predicted as n-type organic semiconductor material. The predicted maximum electron mobility value of quercetin is 0.075 cm² V^?1 s^?1, which appears at the orientation angle near 91°/271° of conducting channel on the reference planes b–c. Theoretical investigation of natural semiconductors is helpful for designing higher performance electronic materials used in biochemical and industrial field to replace expensive and rare organic materials.     

Theory studies of the local lattice distortions and the EPR parameters for Cu2+, Mn2+ and Fe3+ centres in ZnWO4

The local lattice distortions and the electron paramagnetic resonance (EPR) parameters (g factors, hyperfine structure constants and zero-field splittings) for Cu²⁺, Mn²⁺ and Fe³⁺ in ZnWO₄ are theoretically studied based on the perturbation calculations for rhombically elongated octahedral 3d⁹ and 3d⁵ complexes. The impurity centres on Zn²⁺ sites undergo the local elongations of 0.01, 0.002 and 0.013 Å along the C₂ axis and the planar bond angle variations of 8.1°, 8.0° and 8.6° for Cu²⁺, Mn²⁺ and Fe³⁺, respectively, due to the Jahn–Teller effect and size and charge mismatch. In contrast to the host Zn²⁺ site with obvious axial elongation (～0.31 Å) and perpendicular (angular) rhombic distortion, all the impurity centres demonstrate more regular octahedral due to the above local lattice distortions. The copper centre exhibits significant Jahn–Teller reductions for the spin-orbit coupling and orbital angular momentum interactions, characterised by the Jahn–Teller reduction factor J (≈0.29 ? 1). The calculated EPR parameters agree well with the experimental results. The local structures of the impurity centres are analysed in view of the corresponding lattice distortions.