First-principles study of defects in CuGaO2

Using the first-principles methods, we study the electronic structure, intrinsic and extrinsic defects doping in transparent conducting oxides CuGaO2. Intrinsic defects, acceptor-type and donor-type extrinsic defects in their relevant charge state are considered. The calculation result show that copper vacancy and oxygen interstitial are the relevant defects in CuGaO2. In addition, copper vacancy is the most efficient acceptor. Substituting Be for Ga is the prominent acceptor, and substituting Ca for Cu is the prominent donors in CuGaO2. Our calculation results are expected to be a guide for preparing n-type and p-type materials in CuGaO2.

Enhancement of field emission properties in La-doped ZnO films prepared by magnetron sputtering

Field emissions (FE) from La-doped zinc oxide (ZnO) films are both experimentally and theoretically investigated. Owing to the La-doped effect, the FE characteristic of ZnO films is remarkably enhanced compared with an undoped sample, and a startling low turn-on electric field of about 0.4 V/mu m (about 2.5 V/mu m for the undoped ZnO films) is obtained at an emission current density of 1 mu A/cm(2) and the stable current density reaches 1 mA/cm(2) at an applied field of about 2.1 V/mu m. A self-consistent theoretical analysis shows that the novel FE enhancement of the La-doped sample may be originated from its smaller work function. Due to the effect of doping with La, the Fermi energy level lifts, electrons which tunnelling from surface barrier are consumedly enhancing, and then leads to a huge change of field emission current. Interestingly, it suggests a new effective method to improve the FE properties of film materials.

First-principle study of extrinsic defects in CuScO2 and CuYO2

Using first-principles methods, we studied the extrinsic defects doping in transparent conducting oxides CuMO2 (M=Sc, Y). We chose Be, Mg, Ca, Si, Ge, Sn as extrinsic defects to substitute for M and Cu atoms. By systematically calculating the impurity formation energy and transition energy level, we find that Be-Cu is the most prominent extrinsic donor and Ca-M is the prominent extrinsic acceptor. In addition, we find that Mg atom substituting for Sc is the most prominent extrinsic acceptor in CuSCO2. Our calculation results are expected to be a guide for preparing n-type and p-type materials through extrinsic doping in CuMO2 (M=SC, y). (C) 2008 Elsevier B.V. All rights reserved.

Doped polycrystalline 3C-SiC films deposited by LPCVD for radio-frequency MEMS applications

Polycrystalline 3C-SiC films are deposited on SiO2 coated Si substrates by low pressure chemical vapour deposition (LPCVD) with C3H8 and SiH4 as precursors. Controlled nitrogen doping is performed by adding NH3 during SiC growth to obtain the low resistivity 3C-SiC films. X-ray diffraction (XRD) patterns indicate that the deposited films are highly textured (111) orientation. The surface morphology and roughness are determined by scanning electron microscopy (SEM) and atomic force microscopy (AFM). The surface features are spherulitic texture with average grain size of 100 nm, and the rms roughness is 20nm (AFM 5 x 5 mu m images). Polycrystalline 3C-SiC films with highly orientational texture and good surface morphology deposited on SiO2 coated Si substrates could be used to fabricate rf microelectromechanical systems (MEMS) devices such as SiC based filters.

First-principles study of transition metal impurities in Si

By using ab initio electronic structure calculations within density functional theory, we study the structural, electronic, and magnetic properties of Si doped with a transition metal impurity. We consider the transition metals of the 3d series V, Cr, Mn, Fe, Co, and Ni. To get insight into the level filling mechanism and the magnetization saturation, we first investigate the transition metal-Si alloys in the zinc-blende structure. Next, we investigate the doping of bulk Si with a transition metal atom, in which it occupies the substitutional site, the interstitial site with tetrahedral symmetry, and the interstitial site with hexagonal symmetry. It is found that all of these transition metal impurities prefer an interstitial position in Si. Furthermore, we show that it is possible to interpret the electronic and magnetic properties by using a simple level filling picture and a comparison is made to Ge doped with the same transition metal atoms. In order to get insight into the effect of a strained environment, we calculate the formation energy as a function of an applied homogeneous pressure and we show that an applied pressure can stabilize the substitutional position of transition metal impurities in Si. Finally, the energies of the ferromagnetic states are compared to those of the antiferromagnetic states. It is shown that the interstitial site of the Mn dopant helps us to stabilize the nearest neighbor substitutional site to realize the ferromagnetic state. For doping of Si with Cr, a ferrimagnetic behavior is predicted.

Effect of indium-doped interlayer on the strain relief in GaN films grown on Si(111)

Crack-free GaN films have been achieved by inserting an Indoped low-temperature (LT) AlGaN interlayer grown on silicon by metalorganic chemical vapor deposition. The relationship between lattice constants c and a obtained by X-ray diffraction analysis shows that indium doping interlayer can reduce the stress in GaN layers. The stress in GaN decreases with increasing trimethylindium (TMIn) during interlayer growth. Moreover, for a smaller TMIn flow, the stress in GaN decreases dramatically when In acts as a surfactant to improve the crystallinity of the AlGaN interlayer, and for a larger TMIn flow, the stress will increase again. The decreased stress leads to smoother surfaces and fewer cracks for GaN layers by using an In-doped interlayer than by using an undoped interlayer. In doping has been found to enhance the lateral growth and reduce the growth rate of the c face. It can explain the strain relief and cracks reduction in GaN films. (C) 2008 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Polarization dependence of absorption in strongly vertically coupled InAs/GaAs quantum dots for two-color far-infrared photodetector

Strongly vertically coupled InAs/GaAs quantum dots (QDs) with modulation doping are investigated, and polarization dependence of two-color absorptions was observed. Analysis of photoluminescence (PL) and absorption spectra shows that s-polarized absorptions at. 10.0 and 13.4 mu m, stem from the first excited state E-1 and the second excited state E-2 in the QDs to the bound state E-InGaAs in the InGaAs spacer, respectively, whereas p-polarized absorptions at 10.0 and 8.2 mu m stem from the first excited state E-1 and the ground E-g in the QDs to the bound state E-InGaAs in the InGaAs spacer, respectively. These measurements illustrate that transitions from excited states are more sensitive to normal incidence, which are very important in designing QD infrared detector. (C) 2007 Elsevier B.V. All rights reserved.

Third-order optical nonlinearities of lead-free (Na1-xKx)(0.5)Bi0.5TiO3 thin films

(Na1-xKx)(0.5)Bi0.5TiO3 (NKBT) (x = 0.1, 0.2, and 0.3) thin films with good surface morphology and rhombohedral perovskite structure were fabricated on quartz substrates by a sol-gel process. The fundamental optical constants (the band gaps, linear refractive indices and absorption coefficients) of the films were obtained through optical transmittance measurements. The nonlinear optical properties were investigated by Z-scan technique performed at 532 nm with a picosecond laser. A two-photon absorption effect closely related with potassium-doping content was found in thin films, and the nonlinear refractive index n(2) increases evidently with potassium-doping. The real part of the third-order nonlinear susceptibility chi((3)) is much larger than its imaginary part, indicating that the third-order optical nonlinear response of the NKBT films is dominated by the optical nonlinear refractive behavior. These results show that NKBT thin films have potential applications in nonlinear optics. (C) 2007 Elsevier B.V. All rights reserved.

Simulation of In0.65Ga0.35N single-junction solar cell

The performances of In0.65Ga0.35N single-junction solar cells with different structures, including various doping densities and thicknesses of each layer, have been simulated. It is found that the optimum efficiency of a In0.65Ga0.35N solar cell is 20.284% with 5 x 10(17) cm(-3) carrier concentration of the front and basic regions, a 130 nm thick p-layer and a 270 nm thick n-layer.

Does an enhanced yellow luminescence imply a reduction of electron mobility in n-type GaN?

It is studied whether there is any regular relationship between the yellow luminescence band and electron mobility of n-type GaN. For a series of GaN samples grown with the same Si doping, it is found that the electron mobility decreases with an increase of relative intensity of yellow luminescence, accompanied by an increase of edge dislocation density. Further research indicates that it is acceptors introduced by edge dislocations which lead to the concomitant changes of yellow luminescence and electron mobility. Similar changes are induced by Si doping in the n-type GaN samples with relatively low edge dislocation density. However, the relationship between the yellow luminescence and electron mobility of n-type GaN is not a simple one. A light Si doping may simultaneously increase yellow luminescence and electron mobility when Si doping plays a dominant role in reducing the carrier scattering. This means that even the intensity of yellow luminescence is often used as an indicator of material quality for GaN, it does not have any monotonous correlation with the electron mobility of GaN. (c) 2007 American Institute of Physics.

Magnetic coupling properties of rare-earth metals (Gd, Nd) doped ZnO: First-principles calculations

The electronic structure and magnetic coupling properties of rare-earth metals (Gd, Nd) doped ZnO have been investigated using first-principles methods. We show that the magnetic coupling between Gd or Nd ions in the nearest neighbor sites is ferromagnetic. The stability of the ferromagnetic coupling between Gd ions can be enhanced by appropriate electron doping into ZnO Gd system and the room-temperature ferromagnetism can be achieved. However, for ZnO Nd system, the ferromagnetism between Nd ions can be enhanced by appropriate holes doping into the sample. The room-temperature ferromagnetism can also be achieved in the n-conducting ZnO Nd sample. Our calculated results are in good agreement with the conclusions of the recent experiments. The effect of native defects (V-Zn, V-O) on the ferromagnetism is also discussed. (C) 2009 American Institute of Physics. [DOI 10.1063/1.3176490]

Role of edge dislocation and Si impurity in linking the blue luminescence and yellow luminescence in n-type GaN films

A close relationship is found between the blue and yellow luminescence bands in n-type GaN films, which are grown without intentional acceptor doping. The intensity ratio of blue luminescence to yellow luminescence (I-BL/I-YL) decreases with the increase in edge dislocation densities as demonstrated by the (102) full width at half maximum of x-ray diffraction. In addition, the I-BL/I-YL ratio decreases with the increase in Si doping. It is suggested that the edge dislocation and Si impurity play important roles in linking the blue and yellow luminescence.

Transport properties in a gated heterostructure with a trapezoidal AlxGa1-xAs barrier layer

By replacing the flat (Ga1-xAlx)As barrier layer with a trapezoidal AlxGa1-xAs barrier layer, a conventional heterostructure can be operated in enhancement mode. The sheet density of two-dimensional electron gas (2DEG) in the structure can be tuned linearly from N-2D = 0.3 x 10(11) cm(-2) to N-2D = 4.3 x 10(11) cm(-2) by changing the bias on the top gate. The present scheme for gated heterostructures is easy to fabricate and does not require the use of self-alignment photolithography or the deposition of insulating layers. In addition, this scheme facilitates the initial electrical contact to 2DEG. Although, the highest electron mobility obtained for the moment is limited by the background doping level of heterostructures, the mobility should be improved substantially in the future. (C) 2009 Elsevier B.V. All rights reserved.

Well-Aligned Zn-Doped InN Nanorods Grown by Metal-Organic Chemical Vapor Deposition and the Dopant Distribution

We report the synthesis and characterization of Zn-doped InN nanorods by metal-organic chemical vapor deposition. Electron microscopy images show that the InN nanorods are single-crystalline structures and vertically well-aligned. Energy-dispersive X-ray spectroscopy analyses suggest that Zn ions are distributed nonhomogenously in InN nanorods. Simulations based on diffusion model show that the doping concentration along the radial direction of InN nanorod is bowl-like from the exterior to the interior, the doping concentration decreases, and Such dopant distribution result in a bimodal EDXS spectrum of Zn across the nanorod. The study of the mechanism of doping effect is useful for the design of InN-based nanometer devices. Also, high-quality Zn-doped InN nanorods will be very attractive as building blocks for nano-optoelectronic devices.'

A comparison of silicon oxide and nitride as host matrices on the photoluminescence from Er3+ ions

This paper compares the properties of silicon oxide and nitride as host matrices for Er ions. Erbium-doped silicon nitride films were deposited by a plasma-enhanced chemical-vapour deposition system. After deposition, the films were implanted with Er3+ at different doses. Er-doped thermal grown silicon oxide films were prepared at the same time as references. Photoluminescence features of Er3+ were inspected systematically. It is found that silicon nitride films are suitable for high concentration doping and the thermal quenching effect is not severe. However, a very high annealing temperature up to 1200 degrees C is needed to optically activate Er3+ which may be the main obstacle to impede the application of Er-doped silicon nitride.