Ab initio study of [001] GaN nanowires

We present the results of a study of structural, electronic, and optical properties of the unpassivated and H-passivated GaN nanowires having diameters in the range of 3.29 to 18.33 Å grown along [001] direction by employing the first-principles pseudopotential method within density functional theory in the local density approximation. Two types of nanowires having hexagonal and triangular cross-sections have been investigated. The binding energy increases with the diameter of the nanowire because of a decrease in the relative number of the unsaturated surface bonds. The binding energies of the triangular cross-sectional nanowires are somewhat smaller than those of the hexagonal cross-sectional nanowires in accordance with the Wulff’s rule except the smallest diameter triangular cross-sectional nanowire, where the binding energy is comparable with the corresponding hexagonal cross-sectional nanowires. The band gap varies rapidly with the diameter of the nanowire in the case of the smaller diameter nanowires, and quite slowly for the larger diameter nanowires. After atomic relaxation, appreciable distortion occurs in the nanowires, where the chains of Ga- and N-atoms are curved in different directions. These distortions are reduced with the diameters of the nanowires. The optical absorption in the GaN nanowires is quite strong in the ultra-violet region but an appreciable absorption is also present in the visible region for the larger diameter nanowires. The present results indicate the possibility of engineering the properties of nanowires by manipulating their diameter and surface structure. The presently predicted smaller diameter GaN nanowire possessing the triangular cross-section should be observable in the experiments.     

Metal catalyst-assisted growth of GaN nanowires on graphene films for flexible photocatalyst applications

We report the growth of high-areal-density GaN nanowires on large-size graphene films using a nickel (Ni) catalyst-assisted vapor-liquid-solid (VLS) method. Before the nanowire growth, the graphene films were prepared on copper foils using hot-wall chemical vapor deposition and transferred onto SiO₂/Si substrates. Then, for catalyst-assisted VLS growth, Ni catalyst layers with thickness of a few nanometers were deposited on the graphene-coated substrates using a thermal evaporator. We investigated the effect of the Ni catalyst thickness on the formation of GaN nanowires. Furthermore, the structural and optical characteristics of GaN nanowires were investigated using X-ray diffraction, transmission electron microscopy, and photoluminescence spectroscopy. The GaN nanowires grown on graphene films were transferred onto polymer substrates using a simple lift-off method for applications as flexible photocatalysts. Photocatalysis activities of the GaN nanowires prepared on the flexible polymer substrates were investigated under bending conditions.     

Study of the structural and optical properties of GaN/AlN quantum dot superlattices

We study GaN/AlN Quantum Dot (QD) superlattices utilizing the STREL environment which allows the building of atomistic models, relaxation of the structures, the calculation of the electronic states and optical transitions and the visualization of the results. The forces are calculated using an appropriate Keating or Stillinger–Weber interatomic potential model and the electronic states and optical transitions using a tight-binding formulation which is economical and produces realistic electronic properties. The relaxed structure has strains mainly in the GaN region which are compressive and small tensile strains in the AlN region, mainly below the QD. In the calculation of the electronic states and of the optical transitions the strains are included realistically at the atomistic level. The study of the wavefunctions close to the fundamental gap show how these strains influence the form and spatial extent of the wavefunction. Very close to the fundamental gap the valence and some conduction states are confined in the QD and have considerable oscillator strength.     

High-brightness gallium nitride nanowire UV–blue light emitting diodes

We report on high-brightness GaN nanowire UV–blue light emitting diodes (LEDs), which are fabricated by coupling of n-GaN nanowires and p-GaN substrates using two assembly methods, random dispersion (RD) and dielectrophoresis assisted assembly deposition (DAAD). These GaN nanowire LEDs have bright UV–blue emission (411–437?nm) from the n-GaN nanowire/p-GaN substrate junction and the light emission is strong enough to be observed with the naked eye even for a single GaN nanowire LED. The results reported here should have significant implications for the fabrication of highly efficient, low-cost UV–blue LEDs with low power consumption, as compared to conventional thin-film based GaN LEDs.     

Theoretical analysis of the electronic structure of truncated-pyramidal GaN/AlN quantum dots

We present a theoretical analysis of the electronic structure of GaN/AlN quantum dots (QD) with a hexagonal, truncated-pyramidal shape. We use a Fourier-transform technique that we had previously developed to calculate the 3D strain and built-in electric fields due to the QD structure. The electron and hole energy levels and wavefunctions are then calculated in the framework of an 8-band k·P model (with zero spin–orbit splitting), using an efficient plane-wave expansion method. We show that because of the large built-in piezoelectric and spontaneous polarization fields, the calculated transition energy is sensitive to variations in the wetting layer width, pyramid top diameter and also to the values chosen for the piezo-electric constants and spontaneous polarization values of bulk GaN and AlN. Numerical results are presented for a set of GaN/AlN QD structures that have been studied experimentally and described in the literature. We find that the calculated value of the ground-state optical transition energy for these structures is in good agreement with experiment.     

Scintillation and optical behavior of GaN nanowires in the presence of low-energy X-ray photons: A Geant4 simulation

GaN nanowires were studied as a possible candidate for use in the future development of X-ray scintillator detectors with high spatial resolution using a Monte Carlo simulation. The assessment was performed from the optical response perspective. The ability of such a nanowire to act as scintillating fibers was simulated using Geant4 code. The optimal dimensions of the nanowire (considering practical limitations) to achieve the best optical guiding effect were also determined. Moreover, the energy response of the nanowire was investigated for the design of a suitable external photodetector. To more accurately study the proposed structure, a scintillating screen containing approximately 2,000,000 nanowires was simulated in a porous anodized alumina membrane (PAAM) with a hexagonal arrangement. Using these specifications, the spatial resolution and efficiency of the detector were precisely calculated. The results showed that the spatial resolution and efficiency of the detector were <1 μm and ∼17%, respectively.     

Magnetic coupling properties of Mn-doped AlN nanowires: First-principles calculations

Based on first-principles within the framework of the density functional theory, we have studied the magnetic coupling properties of Mn-doped AlN nanowires. By analyzing the results of different Mn-doped AlN nanowires, we found that for the passivated nanowire, ferromagnetic state is more stable, while for the unpassivated nanowire, the favorable state transits into anti-ferromagnetic state, which can be well explained by the band coupling model. The results indicate that the degree of surface passivation of dangling bonds is an important factor in the magnetic properties of doped nanowires.     

未钝化和H钝化GaN纳米线的电子结构

用密度泛函理论研究直径为9.5Å,15.9Å和22.5Å,未钝化和H钝化GaN纳米线的能带和态密度.结果表明:未钝化和H钝化GaN纳米线的能隙都是直接带隙,未钝化GaN纳米线的禁带宽度随着直径的增加减小,但是变化不明显,H钝化GaN纳米线的禁带宽度随着直径增大也是减小的,但是减小的幅度比未钝化的大.未钝化GaN纳米线表面N原子的2p电子主要聚集在价带顶,表面Ga原子的4p电子主要聚集在导带底,这两种电子都具有很强的局域性,而且决定着能隙值;加H钝化可以消除表面原子产生的表面效应.     

Studies on the nucleation of MBE grown III-nitride nanowires on Si

GaN and AlN nanowires (NWs) have attracted great interests for the fabrication of novel nano-sized devices. In this paper, the nucleation processes of GaN and AlN NWs grown on Si substrates by molecular beam epitaxy (MBE) are investigated. It is found that GaN NWs nucleated on in-situ formed Si₃N₄ fully release the stress upon the interface between GaN NW and amorphous Si₃N₄ layer, while AlN NWs nucleated by aluminization process gradually release the stress during growth. Depending on the strain status as well as the migration ability of III group adatoms, the different growth kinetics of GaN and AlN NWs result in different NW morphologies, i.e., GaN NWs with uniform radii and AlN NWs with tapered bases.     

Surface-enhanced Raman spectroscopy of semiconductor nanostructures

We review our recent results concerning surface-enhanced Raman scattering (SERS) by confined optical and surface optical phonons in semiconductor nanostructures including CdS, CuS, GaN, and ZnO nanocrystals, GaN and ZnO nanorods, and AlN nanowires. Enhancement of Raman scattering by confined optical phonons as well as appearance of new Raman modes with the frequencies different from those in ZnO bulk attributed to surface optical modes is observed in a series of nanostructures having different morphology located in the vicinity of metal nanoclusters (Ag, Au, and Pt). Assignment of surface optical modes is based on calculations performed in the frame of the dielectric continuum model. It is established that SERS by phonons has a resonant character. A maximal enhancement by optical phonons as high as 730 is achieved for CdS nanocrystals in double resonant conditions at the coincidence of laser energy with that of electronic transitions in semiconductor nanocrystals and localized surface plasmon resonance in metal nanoclusters. Even a higher enhancement is observed for SERS by surface optical modes in ZnO nanocrystals (above 10⁴). Surface enhanced Raman scattering is used for studying phonon spectrum in nanocrystal ensembles with an ultra-low areal density on metal plasmonic nanostructures.     

From anti‐Stokes photoluminescence to resonant Raman scattering in GaN single crystals and GaN‐based heterostructures

The progress on anti‐Stokes photoluminescence and Stokes and anti‐Stokes Raman scattering in GaN single crystals and GaN/AlN heterostructures is reviewed. Anti‐Stokes photoluminescence investigated in the past was primarily attributed to two‐photon absorption, three‐photon absorption, and phonon‐assisted absorption. On the other hand, anti‐Stokes Raman scattering was used to determine electron‐phonon scattering time and decay time constant for longitudinal‐optical phonons. In a typical high electron mobility transistor based on GaN/AlN heterostructures, strong resonances were reached for first‐order and second‐order Raman scattering processes. Therefore, both Stokes and anti‐Stokes Raman intensities were dramatically enhanced. The feasibility of laser cooling of a nitride structure has been demonstrated. Anti‐Stokes photoluminescence and Raman scattering have potential applications in upconversion lasers and laser cooling of nitride ultrafast electronic and optoelectronic devices.     

High-quality GaN nanowires synthesized using a CVD approach

High-quality GaN nanowires were synthesized on a large-area Si substrate by direct reaction of gallium with ammonia using InCl₃ as a catalyst. The morphology and microstructure of the resulting products were characterized using a field-emission scanning electron microscope (SEM), a high-resolution transmission electron microscope, and X-ray diffraction (XRD). XRD and electron diffraction revealed that the nanowires are of a hexagonal GaN phase with the wurtzite structure. The SEM study showed that the nanowires are straight and have a smooth morphology with lengths up to 500 μm. The present results reveal that InCl₃ is an optimal catalyst in GaN nanowire production. Received: 2 April 2002 / Accepted: 12 April 2002 / Published online: 19 July 2002     

Ga和Sb纳米线声子结构和电子-声子相互作用的第一性原理研究

基于密度泛函理论的第一性原理方法,系统研究了Ga和Sb纳米线的电子能带结构和声子结构以及电子-声子耦合(EPC)作用.通过对声子的完整Brillouin区分析来研究纳米线的结构稳定性.结果表明,所考察的纳米线显示出不稳定性,不稳定声子波矢远离Brillouin区中心.与通常的Peierls变形机理相比,不稳定的横向声子模会导致一种无开口带隙的相变.Sb比Ga纳米线的EPC要强很多,并且横向变形导致的锯齿形结构使纳米线中的电子-声子相互作用增加了几个数量级.     

Formation and growth mechanism of ripple-like AlN nanowires

Single-crystal ripple-like AlN nanowire with tuned diameter was fabricated through direct reaction aluminum with nitrogen by arc discharge method. The nanowires grow along the [0001] direction and have a radial expansion along the [10[`1]0][10\bar{1}0] direction. The periodic variation of the radial expansion toward [10[`1]0][10\bar{1}0] direction produces the ripple-like AlN nanowires. The growth mechanism of the AlN nanowires is discussed by considering the Al adlayer diffusion on the polar (0001) surface.     

Acoustic waves of GaN nitride nanowires

Acoustic waves of GaN nanowires are studied. The materials have a wurtzite structure and thus the elastic anisotropy is included. We use the xyz-algorithm originally employed in the analysis of resonant ultrasound spectroscopy results. We have considered hexagonal cross-section nanowires as those experimentally grown. We have studied also circular cross-section nanowires (nanotubes) for comparison. It was found that the lower frequency modes have a very similar dispersion relation both in shape and frequency value, but higher frequency modes exhibit more important differences. The nanowires are solid or hollow and the influence of the thickness on the dispersion relation and the elastic displacement pattern is considered. Nanowires with a zinc-blende structure have also been considered because of theoretical studies allowing for their existence. We have studied also the squared displacement vectors to see the spatial distribution of the different modes in the nanowires. It was found that there are many modes whose elastic displacement components concentrate around the borders of the nanowire and they do not penetrate almost in the inner part of the nanowire.     

Synthesis and morphology evolution of GaN/C nanocables

GaN/C nanocables were synthesized via a thermochemical process. The GaN/C nanocables were composed of single crystalline GaN nanowire cores with a mean diameter of 80 nm and parallel carbon sheathes with a thickness of several nanometers. We find that GaN nanocables were partially evolved into waved GaN nanowires and discontinuously ordered nanodots within the carbon sheaths due to the decomposition of GaN at high temperature regions. Both the carbon sheathes and GaN nanowire cores show a high degree of crystalline perfection. This method may be applied to coat a wide range of nanostructures with carbon sheathes and prepare various hetrostructures, which may serve as potential building blocks in nanodevices.     

AlN纳米线宏观阵列的制备

借助二次模板法成功的合成了AlN纳米线宏观阵列,并进行了表征.主要研究CVD法制备有一定取向,直径均匀的AlN纳米线宏观阵列的过程.通过气相沉积法和利用PS球自组装模板制备了金属纳米颗粒模板;再以模板上的金属纳米颗粒作为催化剂,利用化学气相沉积在模板上合成AlN纳米线宏观阵列.借助SEM,TEM观察所得样品,AlN纳米线阵列面积约为0.3 mm×0.2 mm,直径和长度分布均匀,平均直径约为41 nm,平均长度为1.8 μm左右,分散密度和覆盖率大的六角结构AlN纳米线宏观阵列.得到了可控制备AlN纳米线 关键词： AlN纳米线阵列 模板法 CVD法 SEM     

The influence of AlN/GaN superlattice intermediate layer on the properties of GaN grown on Si（111） substrates

AlN/GaN superlattice buffer is inserted between GaN epitaxial layer and Si substrate before epitaxial growth of GaN layer. High-quality and crack-free GaN epitaxial layers can be obtained by inserting AlN/GaN superlattice buffer layer. The influence of AlN/GaN superlattice buffer layer on the properties of GaN films are investigated in this paper. One of the important roles of the superlattice is to release tensile strain between Si substrate and epilayer. Raman spectra show a substantial decrease of in-plane tensile strain in GaN layers by using AlN/GaN superlattice buffer layer. Moreover, TEM cross-sectional images show that the densities of both screw and edge dislocations are significantly reduced. The GaN films grown on Si with the superlattice buffer also have better surface morphology and optical properties.     

Growth and characterization of type-II ZnO/ZnTe core-shell nanowire arrays for solar cell applications

Large area, well-aligned type-II ZnO/ZnTe core-shell nanowire arrays have been fabricated on an a-plane sapphire substrate. The ZnO nanowires were grown in a furnace by chemical vapor deposition with gold as catalyst and then were coated with a ZnTe shell on the ZnO nanowires surface by a metal-organic chemical deposition chamber. The morphology and size distribution of the ZnO/ZnTe core-shell nanowire arrays were studied by scanning electron microscopy (SEM) and the crystal structure was examined by x-ray diffraction (XRD). Transmission measurement was used to study the optical properties of the core-shell nanowires. The results indicated that the ZnO/ZnTe core-shell nanowire arrays have good crystalline quality. In addition, it was found that the nanowire arrays have good light absorption characteristics and these properties make it suitable for making photovoltaic devices.