First-principles study of the electronic structures and absorption spectra for the PbMoO4 crystal with lead vacancy

The electronic structures and absorption spectra for the perfect PbMoO4 crystal and the crystal containing lead vacancy V-Pb(2-) with lattice structure optimized are calculated using density functional theory code CASTEP. The calculated absorption spectra of the PbMoO4 crystal containing V-Pb(2-) exhibit three absorption bands peaking at 2.0 eV (620 nm), 3.0 eV (413 run) and 3.3 eV (375 nm), which are in good agreement with experimental values. The theory predicts that the 390 nm, 430 nm and 580 run absorption bands are related to the existence of V-Pb(2-) in the PbMoO4 crystal.

Correcting the systematic error of the density functional theory calculation: the alternate combination approach of genetic algorithm and neural network

The alternate combinational approach of genetic algorithm and neural network (AGANN) has been presented to correct the systematic error of the density functional theory (DFT) calculation. It treats the DFT as a black box and models the error through external statistical information. As a demonstration, the AGANN method has been applied in the correction of the lattice energies from the DFT calculation for 72 metal halides and hydrides. Through the AGANN correction, the mean absolute value of the relative errors of the calculated lattice energies to the experimental values decreases from 4.93% to 1.20% in the testing set. For comparison, the neural network approach reduces the mean value to 2.56%. And for the common combinational approach of genetic algorithm and neural network, the value drops to 2.15%. The multiple linear regression method almost has no correction effect here.

First-principles study of p-type transparent conductive oxides CuXO2 (X=Y, Sc, and Al)

Using first-principles methods we have calculated electronic structures, optical properties, and hole conductivities of CuXO2 (X=Y, Sc, and Al). We show that the direct optical band gaps of CuYO2 and CuScO2 are approximately equal to their fundamental band gaps and the conduction bands of them are localized. The direct optical band gaps of CuXO2 (X=Y, Sc, and Al) are 3.3, 3.6, and 3.2 eV, respectively, which are consistent with experimental values of 3.5, 3.7, and 3.5 eV. We find that the hole mobility along long lattice c is higher than that along other directions through calculating effective masses of the three oxides. By analyzing band offset we find that CuScO2 has the highest valence band maximum (VBM) among CuXO2 (X=Y, Sc, and Al). In addition, the approximate transitivity of band offset suggests that CuScO2 has a higher VBM than CuGaO2 and CuInO2 [Phys. Rev. Lett. 88, 066405 (2002)]. We conclude that CuScO2 has a higher p-type doping ability in terms of the doping limit rule. (C) 2008 American Institute of Physics. [DOI: 10.1063/1.2991157]

A lattice dynamical treatment for the total potential energy of single-walled carbon nanotubes and its applications: relaxed equilibrium structure, elastic properties, and vibrational modes of ultra-narrow tubes

In this paper, we propose a lattice dynamic treatment for the total potential energy of single-walled carbon nanotubes (SWCNTs) which is, apart from a parameter for the nonlinear effects, extracted from the vibrational energy of the planar graphene sheet. The energetics, elasticity and lattice dynamics are treated in terms of the same set of force constants, independently of the tube structures. Based upon this proposal, we have investigated systematically the relaxed lattice configuration for narrow SWCNTs, the strain energy, the Young's modulus and Poisson ratio, and the lattice vibrational properties with respect to the relaxed equilibrium tubule structure. Our calculated results for various physical quantities are nicely in consistency with existing experimental measurements. In particular, we verified that the relaxation effect makes the bond length longer and the frequencies of various optical vibrational modes softer. Our calculation provides evidence that the Young's modulus of an armchair tube exceeds that of the planar graphene sheet, and that the large diameter limits of the Young's modulus and Poisson ratio are in agreement with the experimental values of graphite; the calculated radial breathing modes for ultra-narrow tubes with diameters ranging between 2 and 5 angstrom coincide with the experimental results and the existing ab initio calculations with satisfaction. For narrow tubes with a diameter of 20 angstrom, the calculated frequencies of optical modes in the tubule's tangential plane, as well as those of radial breathing modes, are also in good agreement with the experimental measurements. In addition, our calculation shows that various physical quantities of relaxed SWCNTs can actually be expanded in terms of the chiral angle defined for the corresponding ideal SWCNTs.

Artificial nanograting woven by self-assembled nanowires

We report on a new simple route to realize a high resolution nanograting. By adopting an InAlGaAs matrix and strain-compensated technique, we have proved that a uniform self-assembled InAs nanowire array can be fabricated by molecular beam epitaxy (MBE). A nanograting woven by self-assembled semiconductor nanowires shows a conspicuous diffraction feature. The good agreement between the theoretical and experimental values of diffraction peak positions indicates that a uniform nanowire array is a promising nanograting. This simple one-step MBE growth method will open exciting opportunities for the field of clever optics design.

Subband electron properties of InGaAs/InAlAs high-electron-mobility transistors with different channel chickness

Magnetotransport properties of In-0.53 GaAs/In-0.52 AlAs high electron mobility transistor (HEMT) structures with different channel thickness of 10-35 nm have been investigated in magnetic fields up to 13 T at 1.4 K. Fast Fourier transform has been employed to obtain the subband density and mobility of the two-dimensional electron gas in these HEMT structures. We found that the thickness of channel does not significantly enhance the electron density of the two-dimensional electron gas, however, it has strong effect on the proportion of electrons inhabited in different subbands. When the size of channel is 20 nm, the number of electrons occupying the excited subband, which have higher mobility, reaches the maximum. The experimental values obtained in this work are useful for the design and optimization of InGaAs/InAlAs HEMT devices.

Effect of heavy boron doping on the electrical characteristics of SiGeHBTs

A modified version of the Jain-Roulston (J-R) model is developed that takes into account the compensation effect of B to Ge in strained SiGe layers for the first time. Based on this new model, the distribution of the bandgap narrowing (BGN) between the conduction and valence bands is calculated. The influence of this distribution on the transport characteristics of abrupt SiGe heterojunction bipolar transistors (HBTs) has been further considered by using the tunnelling and thermionic emission mechanisms instead of the drift and diffusion mechanisms at the interfaces where discontinuities in energy levels appear. The results show that our modified J-R model better fits the experimental values, and the energy band structure has a strong influence on electrical characteristics.

Effect of heavily doped boron on bandgap narrowing of strained SiGe layers

Taking into account the compensation effect of B to Ge in strained SiGe layers for the first time, the effect of heavily doped boron on the bandgap narrowing of strained SiGe layers is calculated, and the classical Jain-Roulston (J-R) model is modified. The results show that our modified J-R model well fits the experimental values. Based on the modified J-R model, the real bandgap narrowing distribution between the conduction and valence bands is further calculated, which has great influence on modelling the electrical characteristics of SiGe heterojunction bipolar transistors.

Properties and turning of intraband optical absorption in InxGa1-xAs/GaAs self-assembled quantum dot superlattice

We investigated properties of intraband absorption in In-x Ga1-xAs quantum dots (QDs) superlattice. Energy levels in conduction band in QDs were calculated for a cone-shaped quantum dot associated with coupling between QDs in the framework of the effective-mass envelope-function theory. Theoretical results demonstrated that energy levels in conduction band were greatly affected by the vertical coupling between quantum dots, which can be used to modify transition wavelength by adjusting the space layer thickness. Intraband transition is really sensitive to normal incidence and the absorption peak intensity is dependent on the polarization. A satisfying agreement is found between theoretical and experimental values. This result opens up prospects for the fabrication of QDs infrared detectors, which work at atmospheric windows.

Optical spectra of CdSe nanocrystals under hydrostatic pressure

Optical spectra of CdSe nanocrystals are measured at room temperature under pressure ranging from 0 to 5.2 GPa. The exciton energies shift linearly with pressure below 5.2 GPa. The pressure coefficient is 27 meV GPa(-1) for small CdSe nanocrystals with the radius of 2.4 nm. With the approximation of a rigid-atomic pseudopotential, the pressure coefficients of the energy band are calculated. By using the hole effective-mass Hamiltonian for the semiconductors with wurtzite structure under various pressures, we study the exciton states and optical spectra for CdSe nanocrystals under hydrostatic pressure in detail. The intrinsic asymmetry of the hexagonal lattice structure and the effect of spin-orbit coupling on the hole states are investigated. The Coulomb interaction of the exciton states is also taken into account. It is found that the theoretical results are in good agreement with the experimental values.

Kinetic Model Study on Enzymatic Hydrolysis of Cellulose Using Artificial Neural Networks

Enzymatic hydrolysis of cellulose was highly complex because of the unclear enzymatic mechanism and many factors that affect the heterogeneous system. Therefore, it is difficult to build a theoretical model to study cellulose hydrolysis by cellulase. Artificial neural network (ANN) was used to simulate and predict this enzymatic reaction and compared with the response surface model (RSM). The independent variables were cellulase amount X-1, substrate concentration X-2, and reaction time X-3, and the response variables were reducing sugar concentration Y-1 and transformation rate of the raw material Y-2. The experimental results showed that ANN was much more suitable for studying the kinetics of the enzymatic hydrolysis than RSM. During the simulation process, relative errors produced by the ANN model were apparently smaller than that by RSM except one and the central experimental points. During the prediction process, values produced by the ANN model were much closer to the experimental values than that produced by RSM. These showed that ANN is a persuasive tool that can be used for studying the kinetics of cellulose hydrolysis catalyzed by cellulase.

Spectral relationship of photoinduced refractive index and absorption changes in fulgide films

Fulgides are one kind of organic photochromic compound, which are famous for their thermal irreversibility. In this report, from the difference spectra of the absorption A() of one kind of pyrrylfulgide, the spectral refractive index change n() was calculated by the Kramers-Kronig relation (KKR), and a good correlation of theoretically derived values and the experimental values of the n measured by a modified Michelson interferometer was found. Further, it is demonstrated that it was possible to calculate the spectral dependence of diffraction efficiency from the easily accessible absorption changes. This method will be a useful tool for the characterization and optimization of fulgide films. The results show that the diffraction efficiency is high at 488 and 750 nm, where the absorption is very small, so we can realize non-destructive reconstruction.

INTERVALLEY-GAMMA-CHI DEFORMATION POTENTIALS IN III-V ZINCBLENDE AND SI SEMICONDUCTORS BY AB-INITIO PSEUDOPOTENTIAL CALCULATIONS

Intervalley GAMMA - X deformation potential constants (IVDP's) have been calculated by first principle pseudopotential method for the III-V zincblende semiconductors AlP, AlAs, AlSb, GaP, GaAs, GaSb, InP, InAs and InSb. As a prototype crystal we have also carried out calculations on Si. When comparing the calculated IVDP's of LA phonon for GaP, InP and InAs and LO phonon for AlAs, AlSb, GaAs, GaSb and InSb with a previous calculation by EPM in rigid approximation, good agreements are found. However, our ab initio pseudopotential results of LA phonon for AlAs, AlSb, GaAs, GaSb and InSb and LO phonon for GaP, InP and InAs are about one order of magnitude smaller than those obtained by EPM calculations, which indicate that the electron redistributions upon the phonon deformations may be important in affecting GAMMA - X intervalley shatterings for these phonon modes when the anions are being displaced. In our calculations the phonon modes of LA and LO at X point have been evaluated in frozen phonon approximation. We have obtained, at the same time, the LAX and LOX phonon frequencies for these materials from total energy calculations. The calculated phonon frequencies agree very well with experimental values for these semiconductors.

EMPIRICAL PSEUDOPOTENTIAL BAND-STRUCTURE CALCULATION FOR ZN1-XCDXSYSE1-Y QUATERNARY ALLOY

The band structure of the Zn1-xCdxSySe1-y quaternary alloy is calculated using the empirical pseudopotential method and the virtual crystal approximation. The alloy is found to be a direct-gap semiconductor for all x and y composition. Polynomial approximation is obtained for the energy gap as a function of the composition x and y. Electron and hole effective masses are also calculated along various symmetry axes for different compositions and the results agree fairly well with available experimental values.

INTERVALLEY GAMMA-CHI DEFORMATION POTENTIALS IN III-V ZINCBLENDE SEMICONDUCTORS BY ABINITIO PSEUDOPOTENTIAL CALCULATIONS

Intervalley GAMMA-X deformation-potential constants (IVDP's) have been calculated by use of a first-principles pseudopotential method for the III-V zinc-blende semiconductors AlP, AlAs, AlSb, GaP, GaAs, GaSb, InP, InAs, and InSb. When the calculated IVDP's of LA phonons for GaP, InP, and InAs and of LO phonons for AlAs, AlSb, GaAs, GaSb, and InSb are compared with results of a previous calculation that used the empirical pseudopotential method (EPM) and a rigid-ion approximation, good agreement is found. However, our ab initio pseudopotential results on IVDP's of LA phonons for AlAs, AlSb, GaAs, GaSb, and InSb and of LO phonons for GaP, InP, and InAs are about one order of magnitude smaller than those obtained by use of EPM calculations, indicating that the electron redistribution accompanying crystal-lattice deformation has a significant effect on GAMMA-X intervalley scattering for these phonon modes when the anions are being displaced. In our calculations the LA- and LO-phonon modes at the X point have been evaluated in the frozen-phonon approximation. We have also obtained the LAX- and LOX-phonon frequencies for these materials from total-energy calculations, which agree very well with experimental values for these semiconductors. We have also calculated GAMMA-X hole-phonon scattering matrix elements for the top valence bands in these nine semiconductors, from which the GAMMA-X IVDP's of the top valence bands for the longitudinal phonons and transverse phonons are evaluated, respectively.