Tunable band gap and optical properties of surface functionalized Sc_2C monolayer

Using the density functional theory, we have investigated the electronic and optical properties of two-dimensional Sc_2C monolayer with OH, F, or O chemical groups. The electronic structures reveal that the functionalized Sc_2C monolayers are semiconductors with a band gap of 0.44–1.55 eV. The band gap dependent optical parameters, like dielectric function, absorption coefficients, reflectivity, loss function, and refraction index were also calculated for photon energy up to 20 eV. At the low-energy region, each optical parameter shifts to red, and the peak increases obviously with the increase of the energy gap. Consequently, Sc_2C monolayer with a tunable band gap by changing the type of surface chemical groups is a promising 2D material for optoelectronic devices.     

InGaAsSb/GaSb量子阱能带结构及自发发射谱

讨论了不同In组分对InGaAsSb/GaSb量子阱能带结构,即带隙及带边不连续性(带阶)的影响。给出了较为精准的InGaAsSb禁带宽度与In组分的关系。分析了In组分对InGaAsSb/GaSb导带、价带带阶的作用。研究表明,随In组分的增加,InGaAsSb禁带宽度减小,应力加大,能带漂移增大,InGaAsSb/GaSb导带、价带的带阶减小。同时,利用上述研究结果合理地解释了InGaAsSb/GaSb自发发射谱的增益、发射峰位及半峰宽与In组分关系。研究In组分对InGaAsSb/GaSb量子阱能带结构及自发发射谱的影响,可以定性地解释已有的实验报道。     

周期排列共振放大介质的小信号增益特性研究

研究一维周期排列共振放大介质的小信号增益特性.研究结果表明小信号增益随着作用长度的增加表现出异常的放大特性.在满足严格布拉格共振条件下，介质折射率分布形成的带隙和增益效应之间的相互竞争决定了透射光场的变化.进一步讨论了增益大小与激子参数和共振原子之间的依赖关系. 关键词： 周期共振放大介质 小信号增益 光子带隙     

The effects of indium segregation on the valence band structure and optical gain of GaInAs/GaAs quantum wells

The effects of indium segregation on the valence band structures and the optical gain in GaInAs/GaAs quantum wells are theoretically investigated using 4×4 Luttinger–Kohn Hamiltonian matrix. The method for the band structure calculation is based on the finite difference method, then the optical gain is calculated using the density matrix approach. For segregation coefficient R less than 0.7, indium segregation has little influence on optical gain, but for segregation coefficient R more than 0.7, it has a significant influence on optical gain, the gain spectra can be blue-shifted with the increase of segregation coefficient R, and the peak gains are decreased as segregation coefficient R increases, which is mainly due to the reduction of the carrier population inversion.     

手征材料构成的简立方光子晶体光子带结构计算——平面波法

发展了适于计算由手征材料组成的光子晶体的光子带结构的平面波法。在此基础上，研究了由手征材料组成的简立方光子晶体的光子带结构。计算表明：手征材料“球形原子”在电介质中排列所组成的科立方光子晶体和电介质“球形原子”在手征材料中排列所组成的简立方光子晶体，不仅都存在光子带隙，而且存在截止频率，在该频率以下的区域无传播模存在，本语文认了这种光子晶体的潜在应用。     

双锥型五模材料低频声波调控及参数设计

为有效控制噪声并进行声波调控,构造了双锥区域为TC4钛合金、节点区域为硫化橡胶的六边形排列双锥五模材料,进行能带分析发现其具有较窄的低频声子带隙和单模传输区域。为提高五模材料的低频声波调控性能,设计了正方形和三角形排列构型,结果表明三角形排列的双锥五模材料带隙的频率更低,带宽更宽,且具有单模传输性能和较好的五模特性。此外分别探究了五模材料构型的材料参数(包括双锥区和节点区的密度、泊松比和杨氏模量)以及几何参数(包括双锥宽和节点半径的变化)对带隙及单模传输区域的影响,得到带隙和单模传输区的变化规律,选择密度较轻的填充材料、较小的双锥宽和较大的节点半径不仅可以提高低频声波调控性能,而且可以降低结构质量,提高结构的稳定性。该文结果对用于低频声波传播调控的五模材料的构型和参数的设计具有一定的借鉴意义。     

磁导率对二维蜂窝结构光子晶体带隙的影响

利用平面波展开法对二维六角晶格结构磁性光子晶体的带隙特性进行了研究,给出其能带结构分布图,并与非磁性介质构成的光子晶体进行了比较.结果表明,由磁性材料构成的光子晶体更易出现带隙,磁导率对带隙结构影响很大.空气背景磁性散射子情况,磁导率增加较小时,二个绝对光子带隙宽度逐渐减小,直至消失.继续增加磁导率,在较低频率范围内出现一个绝对光子带隙,占空比逐渐加大,且最佳填充系数基本保持不变.磁性背景空气散射子,类似地在较低频率范围内也出现了一个绝对光子带隙.磁性背景非磁性散射子与空气背景磁性散射子情况相似.     

缺陷对单层MoS2电子结构的影响

为了研究缺陷对单层MoS2的电子结构, 本文基于密度泛函理论框架下的第一性原理, 采用数值基组的方法计算了MoS2的Mo位缺陷、S位缺陷的能带结构和态密度.结果发现：Mo位缺陷、S位缺陷的MoS2的能带结构中的价带顶与导带底都在Q点, 为直接带隙材料; 其中Mo位缺陷体的禁带区域都出现5条新能级, S位缺陷体的禁带区域出现了3条新能级; 缺陷体能带结构的能量下降与体系中未成键的电子有关.对于态密度而言, Mo位缺陷体的费米能级处出现了峰值, 表明Mo位缺陷会对其光电性质带来影响.同时分析电荷分布发现, Mo缺陷周围存在着负电荷聚集的现象, S缺陷周围存在正电荷聚集的现象.     

缺陷对单层MoS_2电子结构的影响

为了研究缺陷对单层MoS_2的电子结构,本文基于密度泛函理论框架下的第一性原理,采用数值基组的方法计算了MoS_2的Mo位缺陷、S位缺陷的能带结构和态密度.结果发现:Mo位缺陷、S位缺陷的MoS_2的能带结构中的价带顶与导带底都在Q点,为直接带隙材料;其中Mo位缺陷体的禁带区域都出现5条新能级,S位缺陷体的禁带区域出现了3条新能级;缺陷体能带结构的能量下降与体系中未成键的电子有关.对于态密度而言,Mo位缺陷体的费米能级处出现了峰值,表明Mo位缺陷会对其光电性质带来影响.同时分析电荷分布发现,Mo缺陷周围存在着负电荷聚集的现象,S缺陷周围存在正电荷聚集的现象.     

Photonic crystals and microlasers fabricated with low refractive index material

Although the investigation on photonic band gap materials has been done more than two decades, it is still a big challenge to fabricate three-dimensional photonic crystal (PC) possessing wide band gaps in visible range. In this article, we have reviewed recent progresses on fabricating the PC with low refractive index material in visible range. In contrast to the material with large refractive index, it is cheap to use low refractive index material in fabricating the PC and will be greatly beneficial for future industrial productions. The holographic method to fabricate such a PC has been introduced, applying it to the design of the microlaser has also been discussed.     

多层衍射元件的浮雕深度和基底材料的优化分析

在分析单层和多层衍射元件衍射效率的基础上,推导出光学系统中多层衍射元件浮雕深度和基底材料的一般关系式,并对这些变量进行优化,得到阿贝数的值大致在20～80之间,β的合理值在0.25～0.6之间,当2个衍射元件的阿贝数v1＜v2,且差值比较大时,阿贝数小的衍射元件的基底材料选择光学玻璃中的火石玻璃,阿贝数大的衍射元件的基底材料选择光学玻璃中的冕牌玻璃。根据这个方法,设计了3组可实现宽波段高衍射效率的不同材料、不同浮雕深度的组合,使得每组组合中两层衍射元件的衍射效率都在99%以上。     

一维等离子体光子晶体的带隙研究

采用时域有限差分方法(FDTD),结合等离子体计算中的分段线性电流密度卷积技术(PLJERC)对一维等离子体光子晶体(1D-PPC)进行了数值模拟,给出了微分高斯脉冲在一维等离子体光子晶体中的传播过程。计算得到的带隙结构与K-P模型方法的结果一致。计算并分析了等离子体频率、介质介电常数、等离子体-介质层的厚度比以及周期厚度对一维等离子体光子晶体带隙结构的影响。     

单层金属卤化物CoX_2(X=Cl、Br、I)可调能隙和磁性研究

本文采用密度泛函理论系统的研究了二维单层金属卤化物CoX_2(X=Cl,Br,I)的结构稳定性、电子性质和磁性质.三种卤化物的束缚能分别是9.01、8.04和6.95 eV,表明Co原子和卤素原子间存在强相互作用.三种材料的能带结构都显示了间接带隙半导体特性.三种材料的总磁矩都是3 μ_B,主要来源于Co原子的磁矩.为了实现对材料物性的调控,我们考虑了双轴应变.发现压缩应变不仅可以显著增强铁磁态的稳定性,还可以实现体系从间接带隙半导体向直接带隙半导体的转变.     

A novel superhard boron nitride polymorph with monoclinic symmetry

In this work, a new superhard material named Pm BN is proposed. The structural properties, stability, mechanical properties, mechanical anisotropy properties, and electronic properties of Pm BN are studied in this work. Pm BN is dynamically and mechanically stable, the relative enthalpy of Pm BN is greater than that of c-BN, and in this respect, and it is more favorable than that of T-B₃N₃, T-B₇N₇, tP24 BN, Imm2 BN, NiAs BN, and rocksalt BN. The Young's modulus, bulk modulus, and shear modulus of Pm BN are 327 GPa, 331 GPa, and 738 GPa, respectively, and according to Chen's model, Pm BN is a novel superhard material. Compared with its original structure, the mechanical anisotropy of Young's modulus of Pm BN is larger than that of C14 carbon. Finally, the calculations of the electronic energy band structure show that Pm BN is a semiconductor material with not only a wide band gap but also an indirect band gap.     

Structural, electronic and optical properties of orthorhombic distorted perovskite TbMnO3

This paper calculates the structural parameters, electronic and optical properties of orthorhombic distorted perovskite-type TbMnO3 by first principles using density functional theory within the generalised gradient approximation. The calculated equilibrium lattice constants are in a reasonable agreement with theoretical and experimental data. The energy band structure, density of states and partial density of states of elements are obtained. Band structures show that TbMnO3 is an indirect band gap between the O 2p states and Mn 3d states, and the band gap is of 0.48 eV agreeing with experimental result. Furthermore, the optical properties, including the dielectric function, absorption coefficient, optical reflectivity, refractive index and energy loss spectrum are calculated and analysed, showing that the TbMnO3 is a promising dielectric material.     

不同Yb掺杂浓度的ZnO的电子结构与光学特性

本文基于密度泛函理论(DFT)框架下的第一性原理计算方法,研究了不同Yb浓度掺杂ZnO体系的电子结构和光学性质.计算得到的结果证明,Yb掺杂ZnO后会造成电子结构和光学性质的明显改变.增加掺杂浓度使能带带隙逐渐变窄,其费米能级向上移动到导带,表现出n型半导体的特性;在Yb-4f态导带附近的带隙中产生了新的缺陷,同时观察到更好的吸收系数和折射率.因此,Yb掺杂ZnO对其电子性质和光学结构有很大的影响,为进一步深入了解掺杂ZnO性质的影响提供理论基础.     

(001)面任意方向单轴应变硅材料能带结构

首先计算了(001)晶面单轴应变张量,在此基础上采用结合形变势理论的K ·P微扰法建立了在(001)晶面内受任意方向的单轴压/张应力作用时,应变硅材料的能带结构与应力(类型、大小)及晶向的关系模型,进而分析了不同单轴应力(类型、大小)及晶向对应变硅材料导带带边、价带带边、导带分裂能、价带分裂能、禁带宽度的影响.研究结果可为单轴应变硅器件应力及晶向的选择设计提供理论依据. 关键词： 单轴应变硅 K ·P法 能带结构     

水波在周期性钻孔底部结构中的传播及其能带

采用平面波展开法计算了浅水表面波在底部按周期性钻孔结构下的能带,找到了完全带隙的出现.通过考虑方形孔按正方晶格排列、圆形孔按正方晶格和六角晶格排列等三种钻孔模型,发现带隙的数量、宽度、频率、位置与孔的面积、形状、方位角及其排列晶格等都有关.且这些规律与光子/声子晶体的情况相类似. 关键词： 周期性 水波 能带 带隙     

Photonic band gap failure in photonic crystal devices

The photonic crystal is an artificial material with periodic dielectric constant and the key factor to preserve their band features is its periodicity. When the number of periods of photonic crystal is decreased the photonic band gap cannot prevent the light of the corresponding frequencies from propagating in photonic crystal, in another word, photonic band gap will be failure. The minimum periods of photonic crystal device which can keep photonic band gap effective in miniaturization process is analyzed, the transmittance spectrum is calculated by the Finite-difference time-domain algorithm (FDTD) [1], the minimum periods is got in the simulation and the reason which affects the minimum periods is analyzed in this paper.     

Dispersion curves of bulk acoustic waves in an elastic body with a two-dimensional periodic structure of circular holes

The dispersion curves of bulk acoustic waves in systems of circular holes made in an isotropic elastic material are calculated by the finite-element method for the cases of the square and hexagonal symmetries of the hole arrangement. The presence of total band gaps for acoustic waves is demonstrated, and the presence of inverse quasi-transverse first-order modes is revealed. For the hexagonally symmetric system of holes, total band gaps are found in the region of higher-order modes. For waves with a purely shear polarization, the imaginary part of the wave number in the first band gap is calculated.