First-principles study on the structural and electronic properties of ultrathin ZnO nanofilms

First-principles calculations; ZnO nanofilms; Electronic properties; Quantum effects； NANOBELTS; NANORINGS; WURTZITE; ENERGY Abstract: Using first-principles density-functional calculations, we have studied the structural and electronic properties Of Ultrathin ZnO {0001} nanofilms. The structural parameters, the charge densities, band structures and density of states have been investigated. The results show that there are remarkable charge transfers from Zn to O atoms in the ZOO nanofilms. All the ZOO nanofilms exhibit direct wide band gaps compared with bulk counterpart, and the gap decreases with increased thickness of the nanofilms. The decreased band gap is associated with the weaker ionic bonding within layers and the less localization of electrons in thicker films. A staircase-like density of states occurs at the bottom of conduction band, indicating the two-dimensional quantum effects in ZnO nanofilms.

Determination of the tilt and twist angles of curved GaN layers by high-resolution x-ray diffraction

The full-width at half-maximum (FWHM) of an x-ray rocking curve (XRC) has been used as a parameter to determine the tilt and twist angles of GaN layers. Nevertheless, when the thickness of GaN epilayer reaches several microns, the peak broadening due to curvature becomes non-negligible. In this paper, using the (0 0 l), l = 2, 4, 6, XRC to minimize the effects of wafer curvature was studied systematically. Also the method to determine the tilt angle of a curved GaN layer was proposed while the Williamson-Hall plot was unsuitable. It was found that the (0 0 6) XRC-FWHM had a significant advantage for high-quality GaN layers with the radius curvature of r less than 3.5 m. Furthermore, an extrapolating method of gaining a reliable tilt angle has also been proposed, with which the calculated error can be improved by 10% for r < 2 m crystals compared with the (0 0 6) XRC-FWHM. In skew geometry, we have demonstrated that the twist angles deriving from the (2 0 4) XRC-FWHM are in accord with those from the grazing incidence in-plane diffraction (IP-GID) method for significantly curved samples.

The effect of the AlxGa1-xN/AIN buffer layer on the properties of GaN/Si(111) film grown by NH3-MBE

We describe the growth of GaN on Si(111) substrates with AlxGa1-xN/AlN buffer layer by ammonia gas source molecular beam epitaxy (NH3-GSMBE). The influence of the AlN and AlxGa1-xN buffer layer thickness and the Al composition on the crack density of GaN has been investigated. It is found that the optimum thickness is 120 and 250 nm for AlN and AlxGa1-xN layers, respectively. The optimum Al composition is between 0.3 < x < 0.6. (c) 2005 Elsevier B.V. All rights reserved.

Comparison of the properties of GaN grown on complex Si-based structures

With the aim of investigating the possible integration of optoelectronic devices, epitaxial GaN layers have been grown on Si(Ill) semiconductor-on-insulator (SOI) and on Si/CoSi2/Si(111) using metalorganic chemical vapor deposition. The samples are found to possess a highly oriented wurtzite structure, a uniform thickness, and abrupt interfaces. The epitaxial orientation is determined as GaN(0001)//Si(111), GaN[1120]//Si[110], and GaN[1010]//Si[112], and the GaN layer is tensilely strained in the direction parallel to the interface. According to Rutherford backscattering/channeling spectrometry and (0002) rocking curves, the crystalline quality of GaN on Si(111) SOI is better than that of GaN on silicide. Room-temperature photoluminescence of GaN/SOI reveals a strong near-band-edge emission at 368 nm (3.37 eV) with a full width at half-maximum of 59 meV. (c) 2005 American Institute of Physics.

Dependence of elastic strain field on the self-organized ordering of quantum dot superlattices

A systematic investigation of the strain distribution of self-organized, lens-shaped quantum dot in the case of growth direction on (001) substrate was presented. The three-dimensional finite element analysis for an array of dots was used for the strain calculation. The dependence of the strain energy density distribution on the thickness of the capping layer was investigated in detail when the elastic characteristics of the matrix material were anisotropic. It is shown that the elastic anisotropic greatly influences the stress, strain, and strain energy density in the quantum dot structures. The anisotropic ratio of the matrix material and the combination with different thicknesses of the capping layer, may lead to different strain energy density minimum locations on the capping layer surface, which can result in various vertical ordering phenomena for the next layer of quantum dots, i.e. partial alignment, random alignment, and complete alignment.

Influence of AlN thickness on strain evolution of GaN layer grown on high-temperature AlN interlayer

The strain evolution of a GaN layer grown on a high- temperature AlN interlayer with varying AlN thickness by metalorganic chemical vapour deposition is investigated. In the growth process, the growth strain changes from compression to tension in the top GaN layer, and the thickness at which the compressive- to- tensile strain transition takes place is strongly influenced by the thickness of the AlN interlayer. It is confirmed from the x- ray diffraction results that the AlN interlayer has a remarkable effect on introducing relative compressive strain to the top GaN layer. The strain transition process during the growth of the top GaN layer can be explained by the threading dislocation inclination in the top GaN layer. Adjusting the AlN interlayer thickness could change the density of the threading dislocations in the top GaN layer and then change the stress evolution during the top GaN layer's growth.

Optical anisotropy and strain evolution of GaAs surfaces at the onset of the formation of InAs quantum dots

By using reflectance difference spectroscopy we have studied the in-plane optical anisotropy of GaAs surfaces covered by ultrathin InAs layers. The strain evolution of the GaAs surface with the InAs deposition thickness can be obtained. It is found that the optical anisotropy and the surface tensile strain attain maximum values at the onset of the formation of InAs quantum dots (QDs) and then decrease rapidly as more InAs QDs are formed with the increase of InAs deposition. The origin of the optical anisotropy has been discussed.

Thickness measurement of GaN epilayer using high resolution X-ray diffraction technique

In this paper we propose a new method for measuring the thickness of the GaN epilayer, by using the ratio of the integrated intensity of the GaN epilayer X-ray diffraction peaks to that of the sapphire substrate ones. This ratio shows a linear dependence on the GaN epilayer thickness up to 2 mum. The new method is more accurate and convenient than those of using the relationship between the integrated intensity of GaN epilayer diffraction peaks and the GaN thickness. Besides, it can eliminate the absorption effect of the GaN epilayer.

High-resolution X-ray diffraction analysis of the Bragg peak integrated intensity in highly mismatched III-N epilayers

A new method of measuring the thickness of GaN epilayers on sapphire (0 0 0 1) substrates by using double crystal X-ray diffraction was proposed. The ratio of the integrated intensity between the GaN epilayer and the sapphire substrate showed a linear relationship with the GaN epilayer thickness up to 2.12 mum. It is practical and convenient to measure the GaN epilayer thickness using this ratio, and can mostly eliminate the effect of the reabsorption, the extinction and other scattering factors of the GaN epilayers. (C) 2003 Elsevier Science B.V. All rights reserved.

Depth dependence of the tetragonal distortion of a GaN layer on Si(111) studied by Rutherford backscattering/channeling

Rutherford backscattering and channeling have been used to characterize the structure of a GaN layer grown on a Si(111) substrate. The results show that a 1.26 mum GaN epitaxial layer with a rather abrupt interface and a good crystalline quality (chi(min)=3.4%) can be grown on a Si(111) substrate. Using the channeling angular scan around an off-normal <1 (2) over bar 13> axis in the {10 (1) over bar0} plane of the GaN layer, the tetragonal distortion e(T), which is caused by the elastic strain in the epilayer, can be determined. Moreover, the depth dependence of the e(T) can be obtained using this technique. A fully relaxed (e(T)=0) GaN layer for a thickness <2.8 mum is expected. (C) 2002 American Institute of Physics.

Origin of the vertical-anticorrelation arrays of InAs/InAlAs nanowires with a fixed layer-ordering orientation

InAs/In0.52Al0.48As nanowire multilayer arrays were grown on (001) InP substrate by molecular-beam epitaxy. The structural property of the arrays was investigated by transmission electron microscopy. The results clearly showed the formation of InAs nanowires, evolution of InAs/InAlAs interface, and composition and thickness modulations in the InAlAs spacer layer. A fixed spatial ordering of InAs/InAlAs nanowires was revealed for all the samples. Regardless of the change in InAlAs spacer thickness of different samples, (i) the nanowires of one InAs layer are positioned above the nanowire spacing in the previous InAs layer and (ii) the layer-ordering orientation angle of nanowires is fixed. The results were explained from the viewpoint of the growth kinetics. The effect of InAlAs spacers is suggested to play an important role on the spatial ordering of the nanowire arrays. (C) 2002 American Institute of Physics.

Fine structure of the plasmon resonance absorption peak of Ag nanoparticles embedded in partially oxidized Si matrix

Ag/Si nanocomposite films were prepared by the radio-frequency magnetron cosputtering method. The fine structure of the plasmon resonance absorption peak was found in film samples. X-ray photoelectron spectroscopy analysis indicated that the samples were composed of a two-layer structure, which accounted for the structure of the optical absorption spectra. The peak located near 445 nm is the plasmon resonance absorption peak of Ag nanoparticles embedded in a partially oxidized Si matrix. Its intensity decreases with decreasing film thickness and disappears in a very thin sample. The peak located near 380 nm originates from the plasmon resonance absorption of the thoroughly oxidized surface layer of the sample. Its intensity does not change with increasing thickness, but it cannot be observed in the very thick sample. (C) 2001 American Institute of Physics.

X-ray double-crystal characterization of the strain relaxation in GaAs/GaNxAs1-x/GaAs(001) sandwiched structures

An X-ray diffraction method, estimating the strain relaxation in an ultrathin layer, has been discussed by using kinematic and dynamical X-ray diffraction (XRD) theory. The characteristic parameter Delta Omega, used as the criterion of the strain relaxation in ultrathin layers, is deduced theoretically. It reveals that Delta Omega should be independent of the layer thickness in a coherently strained layer. By this method, we characterized our ultrathin GaNxAs1-x samples with N contents up to 5%. XRD measurements show that our GaNxAs1-x layers are coherently strained on GaAs even for such a large amount of N. Furthermore, a series of GaNxAs1-x samples with same N contents but different layer thicknesses were also characterized. It was found that the critical thickness (L-c) of GaNAs in the GaAs/GaNAs/GaAs structures determined by XRD measurement was 10 times smaller than the theoretical predictions based on the Matthews and Blakeslee model. This result was also confirmed by in situ observation of reflection high-energy electron diffraction (RHEED) and photoluminescence (PL) measurements. RHEED observation showed that the growth mode of GaNAs layer changed from 2D- to 3D-mode as the layer thickness exceeded L-c. PL measurements showed that the optical properties of GaNAs layers deteriorated rapidly as the layer thickness exceeded L-c. (C) 2000 Elsevier Science B.V. All rights reserved.

Atomic-force-microscopy investigation of the formation and evolution of Ge islands on GexSi1-x strained layers

A constant amount of Ge was deposited on strained GexSi1-x layers of approximately the same thickness but with different alloy compositions, ranging from x = 0.06 to x = 0.19. From their atomic-force-microscopy images, we found that both the size and density of Ge islands increased with the Ge composition of the strained layer. By conservation of mass, this implies that these islands must incorporate material from the underlying strained layer. (C) 2000 American Institute of Physics. [S0003-6951(00)03529-4].

The effect of buried AlxGa1-xN isolating layers on the transport properties of GaN deposited on sapphire substrate by molecular beam epitaxy using NH3

It is believed that the highly dislocated region near the GaN/sapphire interface is a degenerate layer. In this paper a direct evidence for such a proposal is presented. By inserting a buried AlxGa1-xN (x > 0.5) isolating layer to separate the interface region from the bulk region, the background electron concentration can be significantly reduced, while care must be taken to guarantee that there is no degrading of Hall mobility when choosing the thickness of the isolating layer. (C) 1998 Elsevier Science B.V. All rights reserved.