二维复式声子晶体中基元配置对声学能带结构的影响

研究了二维复式声子晶体中基元配置对其声学能带结构的影响,发现当声子晶体的基元配置改变时,声子晶体的不可约布里渊区也会改变,而且部分能带的极值不再在高对称线上.特别地,在某些基元配置下,不可约布里渊区扩大为整个第一布里渊区.因此,对于对称性较高的复式晶格声子晶体,可用通常的方法得到能带结构,而对于对称性较低的复式晶格结构声子晶体,只有采用对整个第一布里渊区进行研究的方法,才能获得可信的能带结构及带隙.     

二维光子晶体点群对称对不可约布里渊区的影响

采用平面波展开法,研究了二维光子晶体点群对称对不可约布里渊区的影响。在单柱体二维光子晶体单胞中增加一个柱体,设计成不同点群对称操作数的对称结构,计算了最低5条能带的本征频率值在第一布里渊区的分布图。结果表明:在计算二维光子晶体的能带结构时,如果光子晶体的点群对称操作数为n,所取的不可约布里渊区应为整个第一布里渊区的1/n。     

三维非结构粘性网格生成方法

描述了一套适合粘性流动计算的三维非结构网格自动生成方法.在物面附近的粘性作用区域,采用推进层方法生成各向异性的"扁平"四面体网格,并通过一定的网格伸长控制参数,实现整个流场区域网格高度的平滑过渡.当粘性网格的推进高度达到预定要求时,推进层方法自动停止,转而采用阵面推进方法生成常规意义的尽量接近正四面体的各向同性网格.同时给出了利用该方法生成的M6机翼非结构粘性网格来求解机翼粘性绕流的简单算例.     

用于叶轮机械复杂流动的网格自适应方法

高质量的网格生成是叶轮机械复杂流动准确预测的关键技术之一。目前在大部分结构网格生成过程中,网格拓扑及局部网格密度均基于经验或粗略的估计,此类网格一般需要根据计算结果进行手动调整。本文发展了基于多块贴体结构化网格的网格自适应技术以达到自动调整局部网格密度并在不严重增加计算量的前提下改进计算精度的目的。本文基于真实物理流动机理,提出了有效的网格加密判据,可以自动判断激波和涡等复杂流动。在此基础上本文发展了可以保证网格质量的贴体网格加密技术。通过一系列算例验证了本文发展的网格自适应技术的有效性和实用性.结果表明:本文方法可以自动捕捉流动细节并根据当地流动尺度自动调整局部网格尺度;同时相对于全局网格加密,本文方法可以达到改进精度和节省计算量之间的平衡。     

锗R8相结构的压力效应及电子性质

 使用第一性原理方法研究了锗R8相在压力下的电子结构。计算基于平面波基组,使用模守恒赝势和局域密度近似。对锗R8相结构参数的压力依赖性也进行了研究,包括晶格常数、伞状角、原子位置参数随压力的变化情况。计算得到的R8相的能带结构表明,锗R8相属于半金属相。对总的态密度和分波态密度进行了分析,并考虑了轨道分布情况,态密度呈现出带边的锐化。同时得到锗R8相的两种不同键的键长随压力的变化情况,并分析了这种变化的起因。     

结合前沿推进的Delaunay三角化网格生成及应用

采用一种新的混合网格生成方法,生成复杂区域的非结构化网格.结合前沿推进法和Delaunay三角化两种非结构网格生成方法的特点,在边界处采用前沿推进法进行三角形初始网格的生成,在边界区域内部采用Delaunay三角化方法自动生成内部节点.分析表明,该算法简化网格生成过程,能够快速有效地生成非结构化网格.在计算时间以及网格的均匀性方面与其他方法相比具有一定的优势.最后,用混合网格生成方法生成方柱绕流的计算域网格,并运用基于特征线方程的分离算法进行流场计算.     

三维复杂外形的非结构网格自动生成技术与应用

给出了一套三菜的非结构网络自动生成方法。任意外形由几种代表性的曲线和曲面来描述,将曲面变换为平面,在平面内由二维阵面推进法生成三角形网格,然后反变换为物形表面网格。空间的四面体网格由三维阵面推进法生成。四面体网格的优化采用了附加“关联质量”约束的节点松驰的局部的Ｄｅｌａｕｎａｙ变换技术。另外还发展了非结构风格的自适应技术。数值算例表明了方法的灵活性和通用性     

(GaAs)_1(AlAs)_1(001)超晶格与闪锌矿结构Ga_(0.5)Al_(0.5)As合金虚晶能带的对应性

基于线性丸盒轨道原子球近似(LMTO-ASA)数值计算,比较(GaAs)_1(AlAs)_1(001)超晶格与闪锌矿结构Ga_(0.5)Al_(0.5)As合金虚晶能带本征态,发现它们可以用Ⅲ价和Ⅴ价原子平面的分波态进行统一描述,用这种方法详细分析超晶格与闪锌矿结构合金在布里渊区Γ,M(X)和R(L)诸点主要能带本征态之间的对应关系,讨论了超晶格布里渊区能带折叠对本征态的影响。     

气体吸附对硅锗异质结纳米线电子结构与光学性质的影响

基于密度泛函理论体系下的广义梯度近似(GGA),采用第一性原理方法探讨了沿[112]晶向的硅锗异质结纳米线作为气体传感器检测CO,CO₂和Cl₂的能力,着重计算了其吸附气体分子前后的吸附能、能带结构与光学性质.几何结构优化计算表明：不同硅锗组分的[112]晶向的硅锗纳米线对CO,CO₂和Cl₂分子的吸附能的绝对值在0.001 eV至1.36 eV之间,其中Si₂₄Ge₃₆H₃₂对CO₂气体的吸附能最大,气敏性能最好.能带结构计算表明：吸附CO和CO₂分子的[112]晶向硅锗纳米线能带的简并度明显减小,带隙变化较小;而吸附Cl₂分子后的价带顶与导带底之间产生了杂质能级使其带隙减小.光学性质计算表明：Si₂₄Ge₃₆H₃₂纳米线吸附CO, CO₂和Cl₂分子后的光学...     

FeVO_4电子结构的第一性原理研究

采用基于密度泛函理论的第一性原理方法研究了三斜结构FeVO_4的结构,基态的能带结构、总态密度和分波态密度.将FeVO_4非共线的螺旋磁结构简化为六种不同的反铁磁结构,通过比较不同自旋构型的总能确定了基态磁结构.能带计算和总态密度结果均显示FeVO_4是能隙为2.19 e V的半导体,与实验结果相符.考虑Fe原子的在位库仑能,FeVO_4的能带结构和态密度都发生变化,说明FeVO_4晶体是一个典型的强关联电子体系.     

Raman scattering from acoustic modes in Si/Ge superlattice waveguides

This paper discusses the design of acoustic vibrational modes in Si/Ge planar optical waveguides and its application in creating silicon-based Raman devices with a flexible spectrum. It addresses the deficiencies of the recently demonstrated Raman-based silicon lasers and amplifiers as they relate to spectral and low efficiency limitations of bulk silicon. The treatment is for in-plane scattering in a forward scattering configuration. In addition to calculating the spectrum and the efficiency for Raman active modes, it is shown that the negligible wave-vector of the phonons involved in this type of scattering allows for the use of the bandgap “pinching” effect to arrive at specific layer thicknesses for Si and Ge that optimize the scattering efficiency.     

小尺寸Si/Ge量子点内应变和组分的拉曼光谱表征

本文详细地研究了原始生长和退火处理后的Si/Ge量子点的拉曼光谱。我们观测到了Si/Ge量子点的一系列本征的拉曼振动模以及Ge-Ge模的LO和TO声子峰间4.2cm-1的频率劈裂。通过这些参数,我们自洽地确定了原始生长的平面直径为20nm和高为2nm的Si/Ge量子点内Ge的平均组分为80%,平均应变为-3.4%。分析清楚地表明了这种小尺寸的Si/Ge量子点内的应变仍遵从双轴应变,并且应变的释放主要由量子点和Si隔离层间Si-Ge原子互扩散决定。     

A k·p analytical model for valence band of biaxial strained Ge on（001） Si_1-xGe_x

In this paper,the dispersion relationship is derived by using the k·p method with the help of the perturbation theory,and we obtain the analytical expression in connection with the deformation potential.The calculation of the valence band of the biaxial strained Ge/(001)Si1-xGex is then performed.The results show that the first valence band edge moves up as Ge fraction x decreases,while the second valence band edge moves down.The band structures in the strained Ge/(001)Si 0.4 Ge 0.6 exhibit significant changes with x decreasing in the relaxed Ge along the [0,0,k] and the [k,0,0] directions.Furthermore,we employ a pseudo-potential total energy package(CASTEP) approach to calculate the band structure with the Ge fraction ranging from x = 0.6 to 1.Our analytical results of the splitting energy accord with the CASTEP-extracted results.The quantitative results obtained in this work can provide some theoretical references to the understanding of the strained Ge materials and the conduction channel design related to stress and orientation in the strained Ge pMOSFET.     

Photoconductivity of Si/Ge/SiO<Subscript>x</Subscript> and Si/Ge/Si structures with germanium quantum dots

A nonmonotonic dependence of the lateral photoconductivity (PC) on the interband light intensity is observed in Si/Ge/Si and Si/Ge/SiO_x structures with self-organized germanium quantum dots (QDs): in addition to a stepped increase in PC, a stepped decrease in PC is also observed. The effect of temperature and drive field on these features of the PC for both types of structures with a maximum nominal thickness of the Ge layer (N_Ge) is studied. The results obtained are discussed in the context of percolation theory for nonequilibrium carriers localized in different regions of the structure: electrons in the silicon matrix and holes in QDs.     

SimGen(m+n=9)团簇结构和电子性质的计算研究

硅锗团簇结构与电子性质的研究对于研发新型微电子材料具有重要意义. 将遗传算法和基于密度泛函理论的紧束缚方法相结合, 研究了Si_mGe_n(m+n=9)团簇的原子堆积结构和电子性质. 计算结果发现, Si_mGe_n(m+n=9) 团簇存在两种低能原子堆积稳定构型: 带小金字塔的五边形双锥堆积和带桥位Ge原子的四面体紧密堆积. 随着团簇内锗原子数目的逐渐增加, 两种堆积结构均出现明显的转变, 其中最低能量的几何结构由单侧带相邻双金字塔的五边形双锥结构转变为双侧带相邻单金字塔的五边形双锥结构. 随着原子堆积结构的变化, 团簇内原子电荷分布及电子最高占据轨道与电子最低未占据轨道的能隙随团簇内所含硅和锗元素组分的不同呈现出明显的差异.     

Photoluminescence enhancement in double Ge/Si quantum dot structures

The luminescence properties of double Ge/Si quantum dot structures are studied at liquid helium temperature depending on the Si spacer thickness d in QD molecules. A seven-fold increase in the integrated photoluminescence intensity is obtained for the structures with optimal thickness d = 2 nm. This enhancement is explained by increasing the overlap integral of electron and hole wavefunctions. Two main factors promote this increasing. The first one is that the electrons are localized at the QD base edges and their wavefunctions are the linear combinations of the states of in-plane Δ valleys, which are perpendicular in k-space to the growth direction [001]. This results in the increasing probability of electron penetration into Ge barriers. The second factor is the arrangement of Ge nanoclusters in closely spaced QD groups. The strong tunnel coupling of QDs within these groups increases the probability of hole finding at the QD base edge, that also promotes the increase in the radiative recombination probability.     

Size-dependent phonon transmission across dissimilar material interfaces

In this paper, we study the size effects on the phonon transmission across material interfaces using the atomistic Green's function method. Layered Si and Ge or Ge-like structures are modeled with a variety of confined sizes in both transverse and longitudinal directions. The dynamical equation of the lattice vibration (phonon waves) is solved using the Green's function method and the phonon transmission is calculated through the obtained Green's function. Phonon transmission across a single interface of semi-infinite Si and Ge materials is studied first for the validation of the methodology. We show that phonon transmission across an interface can be tuned by changing the mass ratio of the two materials. Multi-layered superlattice-like structures with longitudinal size confinement are then studied. Frequency-dependent phonon transmission as a function of both the number of periods and the period thickness is reported. A converged phonon transmission after ten periods is observed due to the formation of phonon minibands. Frequency-dependent phonon transmission with transverse size confinement is also studied for the interface of Si and Ge nanowire-like structures. The phonon confinement induces new dips and peaks of phonon transmission when compared with the results for a bulk interface. With increasing size in the transverse direction, the phonon transmission approaches that of a bulk Si/Ge interface.     

Influence of antimony on the morphology and properties of an array of Ge/Si(100) quantum dots

The morphological features of the quantum-dot formation in the (Ge,Sb)/Si system during molecular-beam epitaxy are studied using reflection high-energy electron diffraction and atomic-force microscopy. It is found that islands obtained by simultaneous sputtering of Ge and Sb have a higher density and are more homogeneous than in the case of sputtering of pure Ge. The regularities in the island formation are discussed in terms of the theory of island formation in systems with lattice mismatch. The field-emission properties of the grown structures are studied using a scanning electron microscope. The reduced brightness of (Ge,Sb)/Si nanostructures is estimated to be B ～ 10⁵ A/(cm² sr V), which is an order of magnitude higher than the brightness of Schottky cathodes.     

Self-diffusion of (31)Si and (71)Ge in relaxed Si(0.20)Ge(0.80) layers

Self-diffusion of implanted (31)Si and (71)Ge in relaxed Si(0.20)Ge(0.80) layers has been studied in the temperature range 730-950 degrees C by means of a modified radiotracer technique. The temperature dependences of the diffusion coefficients were found to be Arrhenius-type with activation enthalpies of 3.6 eV and 3.5 eV and preexponential factors of 7.5 x 10(-3) m(2) s(-1) and 8.1 x 10(-3) m(2) s(-1) for (31)Si and (71)Ge , respectively. These results suggest that, as in Ge, in Si(0.20)Ge(0.80) both (31)Si and (71)Ge diffuse via a vacancy mechanism. Since in Si(0.20)Ge(0.80) (71)Ge diffuses only slightly faster than (31)Si , in self-diffusion studies on Si-Ge (71)Ge radioisotopes may be used as substitutes for the "uncomfortably" short-lived (31)Si radiotracer atoms.     

Local field corrections to binding energies of substitutional and interstitial donors in Si and Ge

Intervalley Umklapp matrix elements, with inclusion of local field screening effects, are computed for substitutional and interstitial point-charge impurity potentials in Si and Ge. The shallow character of substitutional donors is not affected in Ge and is even reinforced in Si, where a 20% reduction of the binding energy is obtained as a consequence of the local field effect. In both semiconductors the local field corrections strongly reinforce the non-effective-mass, deep-level character of interstitial point-charge donors.