Heteroepitaxy of cubic GaN: influence of interface structure

We report on the epitaxial growth and the microstructure of cubic GaN. The layers are deposited by plasma-assisted molecular beam epitaxy on GaAs and Si substrates. Despite the extreme lattice mismatch between these materials, GaN grows in the metastable cubic phase with a well-defined orientation-relationship to the GaAs substrate including a sharp heteroboundary. The preference of the metastable phase and its epitaxial orientation originates in the interface structure which is found to be governed by a coincidence site lattice.

Structures of an asymmetrically coupled double-well superlattice by double-crystal X-ray diffraction

An asymmetrically coupled (GaAs/AlAs/GaAs/AlAs)/GaAs (001) double-well supperlattice is studied by HRDCD (high resolution double-crystal X-ray diffractometry). The intensity of satellite peaks is modulated by wave packet of different sublayers. In the course of simulation, the satellite peaks in the vicinity of the node points of wave packet are very informative for precise determination of sublayer thickness and for improving accuracy.

Study of double barrier superlattice by synchrotron radiation and double-crystal x-ray diffraction

An (A1As/GaAs/A1As/A1GaAs)/GaAs(001) double-barrier superlattice grown by molecular beam epitaxy (MBE) is studied by combining synchrotron radiation and double-crystal x-ray diffraction (DCD). The intensity of satellite peaks is modulated by the wave function of each sublayer in one superlattice period. Simulated by the x-ray dynamical diffraction theory, it is discovered that the intensity of the satellite peaks situated near the modulating wave node point of each sublayer is very sensitive to the variation of the layer structural parameters, The accurate layer thickness of each sublayer is obtained with an error less than 1 Angstrom. Furthermore, x-ray kinematical diffraction theory is used to explain the modulation phenomenon. (C) 1996 American Institute of Physics.

立方相GaN外延层中堆垛层错的非对称性

通过TEM截面像和平面像的观察，对于用低压金属有机化合物气相外延（LP-MOVPE）法在GaAs（001）衬底上制备的立方相GaN外延层中的缺陷结构进行了观察和分析。结果表明，在立方GaN/GaAs（001）外延层中存在很高密度的堆垛层错，层错密度及其宽度在相互垂直的（110）方向上有明显的差异，闪锌矿结构中α位错与β位错间的差异可能是层错出现非对称性的原因。

立方相GaN外延层的表面起伏和高密度孪晶与六角相

利用扫描电子显微镜(SEM)、原子力显微镜(AFM)、透射电子显微镜(TEM)和X射线衍射(XRD)技术研究了低压金属有机化学气相淀积(LP-MOCVD)的立方相GaN/GaAs(001)外延层的表面起伏特征，及其与外延层极性和内部六角相、立方相微孪晶之间的联系。结果表明外延表面存在有大量沿[1-10]方向延伸的条带状台阶，而表面起伏处对应着高密度的六角相或立方相微孪晶，在表面平整的区域内其密度则较低。{111}_(Ga)和{111}_N面上形成六角相和微孪晶概率的明显差异是导致外延层表面台阶状起伏特征的根本原因。

计入衍射几何因子和多重性因子的立方GaN相含量的测定

以回摆法衍射峰的积分强度为基础，提出了X射线衍射分析单晶体时的多重性因子和衍射几何因子的概念，推导出普遍适用的相含量计算公式。利用双晶X射线多功能四圆衍射仪测绘GaN/GaAs(001)外延层中立方相(002)面、{111}面和六角相{10-10}面的极图和倒易空间Mapping，分析了六角相和立方相微孪晶的各晶面在极图中的分布特征及计算相含量时的多重性因子和衍射几何因子，并根据立方相(002)、立方相微孪晶{111}、六角相{10-11}和{10-10}衍射峰的积分强度，求得外延层中立方相微孪晶和六角相的含量。

高质量立方相InGaN的生长

利用LP-MOCVD技术在GaAs(001)衬底上生长了高质量的立方相InGaN外延层。研究了生长速率对InGaN质量的影响，提出一个简单模型解释了在改变TEGa流量条件下出现的In组分的变化规律，实验结果与模型的一次项拟合结果较为吻合，由此推断，在现在的生长条件下，表面单个Ga原子作为临界晶核吸附Ga或In原子实现生长的模型与实际情况较为接近。对于晶体质量的变化也给予了说明。得到的高质量立方相InGaN室温下有很强的发光峰，光致发光峰半高宽为128meV左右。

Heteroepitaxy of cubic GaN: influence of interface structure

We report on the epitaxial growth and the microstructure of cubic GaN. The layers are deposited by plasma-assisted molecular beam epitaxy on GaAs and Si substrates. Despite the extreme lattice mismatch between these materials, GaN grows in the metastable cubic phase with a well-defined orientation-relationship to the GaAs substrate including a sharp heteroboundary. The preference of the metastable phase and its epitaxial orientation originates in the interface structure which is found to be governed by a coincidence site lattice.

Direct Observation of Tetragonal Distortion in Epitaxial Structures through Secondary Peak Split in a Synchrotron Radiation Renninger Scan

This paper reports a direct observation of an interesting split of the (022)(022) four-beam secondary peak into two (022) and (022) three-beam peaks, in a synchrotron radiation Renninger scan (phi-scan), as an evidence of the layer tetragonal distortion in two InGaP/GaAs (001) epitaxial structures with different thicknesses. The thickness, composition, (a perpendicular to) perpendicular lattice parameter, and (01) in-plane lattice parameter of the two epitaxial ternary layers were obtained from rocking curves (omega-scan) as well as from the simulation of the (022)(022) split, and then, it allowed for the determination of the perpendicular and parallel (in-plane) strains. Furthermore, (022)(022) omega:phi mappings were measured in order to exhibit the multiple diffraction condition of this four-beam case with their split measurement.

Hyperfine and magnetic properties of Fe-Cu clusters and Fe precipitates embedded in a Cu matrix

Using the first-principles real-space linear muffin-tin orbital method within the atomic sphere approximation (RS-LMTO-ASA) we study hyperfine and local magnetic properties of substituted pure Fe and Fe-Cu clusters in an fcc Cu matrix. Spin and orbital contributions to magnetic moments, hyperfine fields and the Mossbauer isomer shifts at the Fe sites in Fe precipitates and Fe-Cu alloy clusters of sizes up to 60 Fe atoms embedded in the Cu matrix are calculated and the influence of the local environment on these properties is discussed.

A novel approach for real mass transformation from V2O5 particles to nanorods

A solid-state, mass-quantity transformation from V2O5 powders to nanorods has been realized via a two-step approach. The nanorods were formed through a controlled nanoscale growth from the nanocrystalline V2O5 phase created by a ball milling treatment. The nanorods grow along the [010] direction and are dominated by {001} surfaces. Surface energy minimization and surface diffusion play important roles in their growth mechanism. Real large quantity production can be achieved when the annealing process is conducted in a fluidized bed which can treat large quantities of the milled materials at once. The crystal orientation of nanorods provides an improved cycling stability for lithium intercalation.

Direct Observation of Tetragonal Distortion in Epitaxial Structures through Secondary Peak Split in a Synchrotron Radiation Renninger Scan

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Optical characterization of cubic AlGaN/GaN quantum wells

Cubic phase group III-nitrides were grown using RF plasma assisted Molecular Beam Epitaxy on GaAs (001) substrates. High-resolution X-ray diffraction, photoluminescence, cathodoluminescence and photoreflectance measurements were employed to characterize the structural and optical properties of GaN/AlxGa1-xN Multi Quantum Well (MQW) structures, in which both Aluminum content and well widths were varied. The observed quantized states are in agreement with first-principles based theoretical calculations.

Raman phonon modes of zinc blende InxGa1-xN alloy epitaxial layers

Transverse-optical (TO) and longitudinal-optical (LO) phonons of zinc blende InxGa1-xN (0 less than or equal to x less than or equal to 0.31) layers are observed through first-order micro-Raman scattering experiments. The samples are grown by molecular-beam epitaxy on GaAs (001) substrates, and x-ray diffraction measurements are performed to determine the epilayer alloy composition. Both the TO and LO phonons exhibit a one-mode-type behavior, and their frequencies display a linear dependence on the composition. The Raman data reported here are used to predict the A(1) (TO) and E-1 (TO) phonon frequencies of the hexagonal InxGa1-xN alloy. (C) 1999 American Institute of Physics. [S0003-6951(99)01234-6].

Molecular organization of n-cyanobiphenyl liquid crystals on a molybdenite surface

The alignement and anchoring of liquid crystals on solid surfaces is a key problem for modern device technology that until now has been treated empirically, but that can now be tackled by atomistic computer simulations. Molecular dynamics (MD) simulations were used in this thesis work to study two films of 7 and 8 n-alkyl-4’cyanobiphenyl (7CB and 8CB) liquid crystals , with a thickness of 15 nm, confined between two (001) surfaces of MoS2 (molybdenite). The isotropic and nematic phases of both liquid crystals were simulated, and the resulting structures characterized structurally. A new force field was designed to model the interactions between the liquid crystal (LC) molecules and the surface of molybdenite, while an accurate force field developed previously was used to model the 7CB and 8CB molecules. The results show that the (001) molybdenite surface induces a planar orientation in both the liquid crystals. For the nematic phase of 8CB, one of the two solid/LC interfaces is composed of a first layer of molecules aligned parallel to the surface, followed by a second layer of molecules aligned perpendicular to the surface (also called, homeotropic). The effect of the surface appears to be local in nature as it is confined to the first 15 Angström of the LC film. Conversely, for the nematic phase of 7CB, a planar ordering is established into the LC film. The LC molecules at the interface with the molybdenite appear to align preferentially their alkyl chains toward the solid substrate. The resulting tilt angle of molecules was found to be in good agreement with experimental measurements available in literature. Despite the fact that the MD simulations spanned a time range of more than 100 ns, the nematic phases of both 7CB and 8CB were found not to be completely formed. In order to confirm the findings presented in this thesis, we propose to extend the current study.