红外波段气溶胶粒子光学特性的数值计算

气溶胶是大气电磁环境中的重要组成部分,气溶胶粒子的光学特性是研究红外遥感、目标探测等激光传输特性的一个关键问题。依据粒子电磁散射理论,利用离散偶极子近似方法对不同形状、不同成分气溶胶粒子的光学特性进行计算,得到气溶胶粒子散射截面、吸收截面及不对称因子等光学特征量在0.71～11μm波段的数值结果。结果显示:入射光波长、气溶胶粒子折射率及气溶胶粒子形状是影响气溶胶粒子光学特性的主要因素。散射截面、吸收截面及不对称因子等光学特征量的数值结果也为研究气溶胶中红外激光的传输特性提供了参考依据和计算方法。     

Au纳米粒子二维周期阵列的LSPR消光特性分析

采用离散偶极子近似(DDA)方法,对不同间距的Au纳米粒子阵列在不同介质情况下的消光特性进行仿真分析。分析结果表明,消光峰值波长和强度随纳米粒子间距的减小而增大,但在间距较大的情况下折射率灵敏度基本不变。实验测量结果也表明,不同的密度分布的Au纳米球阵列对应了基本相同的折射率灵敏度。因此,在纳米粒子间距较大时,纳米粒子阵列局部分布的不均匀不会改变整体的折射率灵敏度,相同的消光峰值波长红移量对应相同的介质折射率变化量。     

太赫兹波段下切比雪夫粒子散射特性研究

为探究太赫兹波段下沙尘粒子的散射特性,本文采用离散偶极子近似方法对不同切比雪夫模型(Chebyshev)的沙尘粒子散射特性进行研究。分别计算1.5 THz、2.524 THz、3.437 THz频率下的切比雪夫粒子不同物理性质如粒子尺寸、粒子形状,对其散射特性如后向散射截面(C_bak)、衰减截面(C_ext)、散射截面(C_sca)、单次散射反照率(ω)等的影响。结果表明：同一波纹参数下,1.5 THz时粒子尺寸对C_ext和C_sca的影响较大;2.524 THz时粒子尺寸变化对C_bak影响较大;同一频率下,波形参数为2～5的粒子尺寸变化对各光学截面的影响较其他形状有明显不同;三个频率下,各波纹参数的粒子在有效半径大于10μm时单次散射反照率都大于0.95。     

粒子散射的几何光学模型中的多值散射角函数计算

对大颗粒散射特性分析通常采用物理意义清晰的几何光学近似模型(GOM)计算散射光强。本文分析了GOM,针对散射角的多值问题,提出一种基于MATLAB的遍历取值的求解方法,给出了球形大气泡粒子单一阶数散射光强和总散射光强分布图,并与Mie理论和Debye理论光强计算进行了比对,计算结果与Mie理论和Debye理论光强计算吻合很好,验证了算法的正确性。     

FBMC/OQAM中基于离散粒子群优化的峰均比抑制方法

部分传输序列(Partial Transmit Sequence,PTS)是降低正交频分复用（Orthogonal Frequency Division Multiplexing,OFDM）系统峰均比(Peak-to-Average Power Ratio,PAPR)的有效方法,但是PTS穷举法搜索最优解,使系统复杂度增加。针对这一缺点进行改进,提出了基于离散粒子群优化的部分传输序列(Partial Transmit Sequence based on Discrete Particle Swarm Optimization,PTS-DPSO)方法,并将其应用到基于偏移正交幅度调制的滤波器组多载波系统(Filter Bank Multicarrier with Offset Quadrature Amplitude Modulation,FBMC/OQAM)中。PTS-DPSO利用离散粒子群优化搜寻最优解,避免了系统复杂度的增加。通过仿真验证,PTS-DPSO可以有效抑制FBMC/OQAM系统过高的PAPR且误码率低。     

铌酸锂晶体电子结构和光学性质计算

使用基于从头计算平面波赝势法的CASTEP量化软件计算了铌酸锂(LiNbO3)晶体的电子能带结构和线性光学系数,采用耦合微扰方法(CPHF)计算了铌酸锂晶体的非线性光学系数.折射率和倍频系数的计算结果与实验结果基本符合,计算表明铌酸锂晶体中Nb原子的4d轨道电子态和O原子的2p轨道电子态发生了明显杂化.通过分析铌酸锂晶体的价带顶和导带底电子态密度的组成特点可知这些轨道电子态的杂化是其非线性光学效应的主要来源,同时计算还表明铌酸锂晶体中Li-O键具有明显的共价键性.     

LCD体散射导光板的制备及其光学性能

采用体散射导光板模拟设计软件设计了LCD体散射导光板的有关参数,根据设计要求制备了体散射材料及导光板样品,对导光板样品的视角和光学均匀度进行了测试分析.研究表明,所制备的体散射导光板样品的出射光主要分布在偏离出光面法线一定角度的方向上,具有良好的光学均匀度.样品的实际测试结果和软件模拟的结果相近.     

Improved Calculation of the Electronic and Optical Properties of Tetragonal Barium Titanate

The electronic and optical properties of tetragonal barium titanate (BaTiO₃) have been investigated by use of first-principles density functional theory on a plane wave basis, by use of norm-conserving pseudopotentials in the localized density approximation. For accuracy, experimental lattice parameters reported in the literature were used. The band structure, total and partial density of states (DOS), and Born effective charges of tetragonal BaTiO₃ were obtained from first-principles calculations. The partial DOS and Born effective charges indicate that the Ti–O bonds are partially covalent and the Ba–O bonds are partially ionic. The complex dielectric functions for ordinary and extraordinary optical polarization were calculated, and were in reasonable agreement with those from previous first-principles calculations. The refractive index, extinction coefficient, reflectivity, and energy-loss spectrum for both types pf polarization were calculated from the complex dielectric function; the results obtained were an improvement on other published results.     

锐钛矿相TiO2电子结构和光学性质的第一性原理计算

采用第一性原理平面波超软赝势方法计算了锐钛矿相TiO2的电子结构和光学性质,并从理论上分析了它们之间的关系.利用精确计算的能带结构和态密度分析了电子带间跃迁占主导地位的锐钛矿相TiO2的介电函数、复折射率、反射率和吸收系数,理论计算得到的结果与实验测量结果基本一致.结果表明锐钛矿相TiO2在E//c和E上c两个极化方向上具有明显的光学各向异性,为锐钛矿相TiO2的应用提供了理论依据.     

锐钛矿相TiO2电子结构和光学性质的第一性原理计算

采用第一性原理平面波超软赝势方法计算了锐钛矿相TiO2的电子结构和光学性质,并从理论上分析了它们之间的关系.利用精确计算的能带结构和态密度分析了电子带间跃迁占主导地位的锐钛矿相TiO2的介电函数、复折射率、反射率和吸收系数,理论计算得到的结果与实验测量结果基本一致.结果表明锐钛矿相TiO2在E//c和E上c两个极化方向上具有明显的光学各向异性,为锐钛矿相TiO2的应用提供了理论依据.     

Magnetic,Multilayered Nanotubes of Low Aspect Ratios for Liquid Suspensions

This work presents a synthesis route for low‐aspect‐ratio nanotubes consisting of a layer of magnetite (Fe₃O₄) sandwiched between SiO₂ layers. In this template‐based strategy, self‐ordered porous alumina membranes are combined with the atomic layer deposition of SiO₂ and Fe₂O₃. An optimized electrochemical setup yields nanoporous Al₂O₃ membranes on 4‐inch Al substrates, which serve as templates for the large‐scale fabrication of nanotubes. A selective chemical etching step releases the magnetic tubes for suspension in a carrier fluid and permits recycling of the underlying aluminum foils for the fabrication of subsequent nanotube batches. The nanotubes consisting of an iron oxide layer protected by a silica shell are magnetically characterized in suspensions as well as in dried form on a substrate. High‐resolution transmission electron imaging reveals a polycrystalline, magnetite spinel structure of iron oxide, with the proper stoichiometry proven by the presence of the Verwey transition. Furthermore, field‐dependent viscosity measurements show an enhancement of the magnetoviscosity, thus demonstrating the technological potential of nanotube suspensions as a new class of ferrofluidic solutions. Owing to the tubular shape being closed at one end, these nanoparticles might additionally function as magnetic containers for targeted drug‐delivery or as chemical nanoreactors.     

不同浓度Ti掺杂Ca2Si电子结构及光学性质的研究

采用第一性原理方法计算不同Ti含量Ca_2Si的几何结构、能带结构、电子态密度及光学性质。几何结构和电子结构的计算结果表明,Ti掺杂使Ca_2Si的晶格常数a增大,b、c减小,晶胞体积减小。Ca_(2-x)Ti_xSi的带隙变宽,其中掺杂浓度为4.2%时带隙最大为0.55 eV,费米面进入导带,导电类型为n型。Ti的掺入削弱了Ca的3d态电子贡献,费米能级附近电子态密度仍主要由Ca-3d态电子贡献。光学性质的计算结果表明,Ti掺入后介电函数虚部、吸收系数向低能端偏移,光学跃迁强度减弱,反射率在E=0 eV处增大。     

Highly Periodic Metal Dichalcogenide Nanostructures with Complex Shapes,High Resolution,and High Aspect Ratios

The development of high resolution, high aspect ratio metal dichalcogenide nanostructures is one of the most important issues in 2D material researchers due to the potential to exploit their properties into high performance devices. In this study, for the first time a way of fabricating metal dichalcogenide nanostructures with high resolution (<50 nm scale) and high aspect ratios (>120) by chemical vapor deposition assisted secondary sputtering phenomenon is reported. This approach can universally synthesize various types of metal dichalcogenides including MoS₂, WS₂, and SnS₂, implying the possibility for further utilization with selenides and tellurides. Also, this method can produce highly periodic complex patterns such as hole–cylinder, concentric rings, and line patterns, which are unprecedented in previous reports. The feature size and aspect ratio of the metal dichalcogenide structures can be manipulated by controlling the dimensions of the photoresist prepatterns, while the pattern resolution and layer orientation can be manipulated by controlling the thickness of the deposited metal film. It is demonstrated that nanostructures with high resolution and high aspect ratio significantly improve gas‐sensing properties compared with previous metal dichalcogenide films. It is believed that the method can be a foundation for synthesizing various materials with complex patterns for future applications.     

外电场作用下InP电子结构与光学性质的计算

磷化铟(InP)已成为光电器件和微电子器件不可或缺的重要半导体材料。采用基于密度泛函理论框架下的第一性原理平面波赝势方法,计算了不同外电场作用下InP超胞的电子结构和光学性质。计算结果表明:未加电场时InP的能隙值为0.876eV,随着z轴方向的外电场增大,该值逐渐减小,当电场强度达到1.0×10⁸V/cm时,InP的禁带宽度几乎为0。InP导带区域的总态密度随着外电场增大逐渐向费米面偏移,态密度跨度变小,而价带与导带的情况恰恰相反。外电场对介电函数虚部的影响主要体现在低能量区域(0~7eV),而在较高能量区域内可忽略不计。外电场对InP吸收系数的影响主要集中在近红外波段。