A Photovoltaic InAs Quantum-Dot Infrared Photodetector

A photovoltaic quantum dot infrared photodetector with InAs/GaAs/AlGaAs structures is reported. The detector is sensitive to normal incident light. At zero bias and 78 K, a clear spectral response in the range of 2 -7 mu m has been obtained with peaks at 3.1, 4.8 and 5.7 mu m. The bandgap energies of GaAs and Al0.2Ga0.8As at 78K are calculated and the energy diagram of the transitions in the Quantum-Dot Infrared Photodetector (QDIP) is given out. The photocurrent signals can be detected up to 110 K, which is state-of-the-art for photovoltaic QDIP. The photovoltaic effect in our detector is a result of the enhanced band asymmetry as we design in the structure.

Dynamics of Incoherent Photovoltaic Spatial Solitons

Propagation properties of bright and dark incoherent beams are numerically studied in photovoltaic-photorefractive crystal by using coherent density approach for the first time. Numerical simulations not only exhibit that bright incoherent photovoltaic quasi-soliton, grey-like incoherent photovoltaic soliton, incoherent soliton doublet and triplet can be established under proper conditions, but also display that the spatial coherence properties of these incoherent beams can be significantly affected during propagation by the photovoltaic field.

PHOTOVOLTAIC EFFECT AND ITS POLARITY IN SI DOPING SUPERLATTICES

We have studied the photovoltaic effects in Si doping superlattices (nipi) under different excitation conditions with and without additional cw optical biasing using a He-Ne laser. On the basis of the photovoltaic theory of carrier spatial separation in superlattices, we propose the concept of spatial fixity of the photovoltage polarity in type-II superlattices and examine the experimental results. The photovoltaic effect in Si nipi is found mainly from the direct transitions related with shallow impurities in real space, not the electron-hole band-to-band process as in GaAs nipi.

Impact of wide bandgap p-type nc-Si on the performance of a-Si solar cells

This paper reports the impact of a wide bandgap p-type hydrogenated nanocrystalline silicon (nc-Si:H) on the performances of hydrogenated amorphous silicon (a-Si:H) based solar cells. The player consists of nanometer-sized Si crystallites and has a wide effective bandgap determined mainly by the quantum size-confinement effect (QSE). By incorporation of this p-layer into the devices we have obtained high performances of a-Si:H top solar cells with V-infinity=1.045 V and FF=70.3 %, and much improved mid and bottom a-SiGe:H cells, deposited on stainless steel (SS) substrate. The effects of the band-edge mismatch at the p/i-interface on the I-V characteristics of the solar cells arc discussed on the bases of the density-functional approach and the AMPS model.

TIME-DEPENDENT DENSITY FUNCTIONAL STUDY OF MULTIELECTRON TRANSFER IN Cq+-Na-4 COLLISIONS

The process of multielectron transfer from a Na-4 cluster induced by highly charged C6+, C4+, C2+ and C+ ions is studied using the method of time-dependent density functional theory within the local density approximation combined with the use of pseudopotential. The evolution of dipole moment changes and emitted electrons in Na-4 isobtained and the time-dependent probabilities with various charges are deduced. It is shown that the Na-4 cluster is strongly ionized by C6+ and that the number of emitted electrons per atom of Na-4 is larger than that of Na-2 under the same condition. One can find that the detailed information of the emitted electrons from Na-4 is different from the same from Na-2, which is possibly related to the difference in structure between the two clusters.

Carbon monoxide adsorption on molybdenum phosphides: Fourier transform infrared spectroscopic and density functional theory studies

Molybdenum phosphide (MoP) and supported molybdenum phosphide (MoP/gamma-Al2O3) have been prepared by the temperature-programmed reduction method. The surface sites of the MoP/gamma-Al2O3 catalyst were characterized by carbon monoxide (CO) adsorption with in situ Fourier transform infrared (FT-IR) spectroscopy. A characteristic IR band at 2037 cm(-1) was observed on the MoP/gamma-Al2O3 that was reduced at 973 K. This band is attributed to linearly adsorbed CO on Mo atoms of the MoP surface and is similar to IR bands at 2040-2060 cm(-1), which correspond to CO that has been adsorbed on some noble metals, such as platinum, palladium, and rhodium. Density functional calculations of the structure of molybdenum phosphides, as well as CO chemisorption on the MoP(001) surface, have also been studied on periodic surface models, using the generalized gradient approximation (GGA) for the exchange-correlation functional. The results show that the chemisorption of CO on MoP occurred mainly on top of molybdenum, because the bonding of CO requires a localized mininum potential energy. The adsorption energy obtained is DeltaH(ads) approximate to -2.18 eV, and the vibrational frequency of CO is 2047 cm-1, which is in good agreement with the IR result of CO chernisorption on MoP/gamma-Al2O3.

Ab initio study on the electronic, magnetic, and mechanical properties of CaCu3V4O12

The electronic, magnetic, and mechanical properties of CaCu3V4O12 are investigated by use of the density functional theory method. The calculated results indicate that CaCu3V4O12 is a half-metallic and ferrimagnetic compound. The magnetic coupling for Cu-V is antiferromagnetic, while those for Cu-Cu and V-V are ferromagnetic. The obtained elastic constants suggest that the compound is mechanically stable. The calculated oxidation states and density of states reveal the existence of a mixed valence for Cu and V. This supports the experimental observation of the mixed valence in Ca2+Cu2+Cu2+(V25+V24+)O-12.

Theoretical studies on the reaction mechanism of palladium(0)-catalyzed addition of thiocyanates to alkynes

The reaction mechanism of the Pd(0)-catalyzed alkyne cyanothiolation reaction is investigated by MP2, CCSD(T) and the density functional method B3LYP. The overall reaction mechanism is examined. The B3LYP results are consistent with the results of CCSD(T) and MP2 methods for the isomerization, acetylene insertion and reductive elimination steps, but not for the oxidative addition step. For the oxidative addition, the bisphosphine and monophosphine pathways are competitive in B3LYP, while the bisphosphine one is preferred for CCSD(T) and MP2 methods.

Theoretical Studies on the Reaction Mechanism of Platinum-Catalyzed Diboration of Allenes

The reaction mechanism of Pt(0)-catalyzed diboration reaction of allenes is investigated by the density functional method B3LYP. The overall reaction mechanism is examined. The electronic mechanisms of the allene insertion into the Pt-B bond are discussed in terms of the electron donation, back-donation, and d-pi interaction. During allene insertion into the Pt-B bond, the internal carbon atom of allene is preferred over the terminal one due to the stronger electron back-donation and stronger charge transfer in the former case than that in the latter one.

Synthesis and characterization of functional poly(gamma-benzyl-L-glutamate) (PBLG) as a hydrophobic precursor

Four kinds of functional poly(gamma-benzyl-L-glutamate) (PBLG) copolymers containing chloro, azido, allyl or propargyl groups on the side chains were synthesized through ester exchange reactions of PBLG with functional alcohols without any protection and de-protection process. Hydrolysis of PBLG, which was found during the ester exchange reaction under low ratios of alcohol to the repeat units of PBLG, was thoroughly investigated, and could be successfully depressed by addition of certain amount of benzyl alcohol to the reaction system. Click chemistry reactions of the azidized or propargylated copolymers, thiol-ene reaction of the allyllated copolymer were taken successfully, indicating that the functional groups on the copolymers were still reactive.

Theoretical studies on the reaction mechanism of oxidation of primary alcohols by Zn/Cu(II)-phenoxyl radical catalyst

The catalytic mechanism for the oxidation of primary alcohols catalyzed by the two functional models of galactose oxidase (GOase), M-II L (M = Cu, Zn; L = N,N'-bis(3,5-di-tert-butyl-2-hydroxyphenyl)1-2-diiminoquinone)), has been studied by use of the density functional method B3LYP The catalytic cycle of Cu- and Zn-catalysts consists of two parts, namely, substrate oxidation (primary alcohol oxidation) and O-2 reduction (catalyst regeneration). The catalytic mechanisms have been studied for the two reaction pathways (route 1 and route 2). The calculations indicate that the hydrogen atom transfer within the substrate oxidation part is the rate-determining step for both catalysts, in agreement with the experimental observation.

Reaction Mechanism of Palladium-Catalyzed Silastannation of Allenes by Density Functional Theory

The reaction mechanism of Pd(O)-catalyzed allenes silastannation reaction is investigated by the density functional method B3LYP. The overall reaction mechanism is examined. For the allene insertion step, the Pd-Si bond is preferred over the Pd-Sn bond. The electronic mechanism of the allene insertion into Pd-Si bond to form sigma-vinylpalladium (terminal-insertion) and sigma-allylpalladium (internal-insertion) insertion products is discussed ill terms of the electron donation and back-donation. It is found that the electron back-donation is significant for both terminal- and internal-insertion. During allene insertion into Pd-Si bond, internal-insertion is preferred over terminal-insertion. By using methylallene, the regio-selectivity for the monosubstituted allene insertion into Pd-Si and Pd-Sn bond is analyzed.

Controlled phase separation for efficient energy conversion in dye/polymer blend bulk heterojunction photovoltaic cells

Low-cost photovoltaic energy conversion using conjugated polymers has achieved great improvement due to the invention of organic bulk heterojunction. in which the nanoscale phase separation of electron donor and acceptor favors realizing efficient charge separation and collection. We investigated the polymer photovoltaic cells using N, N'-bis(1-ethylpropyl)-3,4,9,10-perylene bis(tetracarboxyl diimide)/poly(3-hexyl thiophene) blend as an active layer. It is found that processing conditions for the blend films have major effects on its morphology and hence the energy conversion efficiency of the resulting devices. By optimizing the processing conditions, the sizes of donor/acceptor phase separation can be adjusted for realizing efficient charge separation and collection. The overall energy conversion efficiency of the photovoltaic cell processed with optimized conditions increases by nearly 40% compared to the normally spin-coated and annealed cell.

The effects of shell characteristics on the current-voltage behaviors of dye-sensitized solar cells based on ZnO/TiO2 core/shell arrays

The ZnO/TiO2 core/shell structure was formed through deposition of a TiO2 coating layer on the hydrothermally fabricated ZnO nanorod arrays through radio frequency magnetron sputtering. The effects of the TiO2 shell's characteristics on the current-voltage behaviors of the core/shell-based dye-sensitized solar cells (CS-DSSC) were investigated. As the rates of injection, transfer, and recombination of electrons of such CS-DSSC were affected significantly by the crystallization, morphology, and continuity of the TiO2 shells, the photovoltaic efficiency was accordingly varied remarkably. In addition, the efficiency was further improved by enhancing the surface area in the core/shell electrode.

Bonding quartz wafers by the atom transfer radical polymerization of the glycidyl methacrylate at mild temperature

In this paper, we presented a novel covalent bonding process between two quartz wafers at 300 degrees C. High-quality wafer bonding was formed by the hydroxylization, aminosilylation and atom transfer radical polymerization (ATRP) of glycidyl methacrylate (GMA), respectively, on quartz wafer surfaces, followed by close contact of the GMA functional wafer and the aminosilylation wafer, the epoxy group opening ring reaction was catalyzed by the amino and solidified to form the covalent bonding of the quartz wafers. The shear force between two wafers in all bonding samples was higher than 1.5 MPa. Microfluidic chips bonded by the above procedures had high transparency and the present procedure avoided the adhesive to block or flow into the channel.