First-principles study of ground-state properties and high pressure behavior of ThO2

The mechanical properties, electronic structure and phonon dispersion of ground state ThO2 as well as the structure behavior up to 240 GPa are studied using first-principles density-functional theory. Our calculated elastic constants indicate that both the ground-state fluorite structure and high pressure cotunnite structure of ThO2 are mechanically stable. The bulk modulus, shear modulus, and Young's modulus of cotunnite ThO2 are all smaller by approximately 25% compared with those of fluorite ThO2. The Poisson's ratios of both structures are approximately equal to 0.3 and the hardness of fluorite ThO2 is 22.4 GPa. The electronic structure and bonding nature of fluorite ThO2 are fully analyzed, and show that the Th-O bond displays a mixed ionic/covalent character. The phase transition from the fluorite to cotunnite structure is calculated to occur at the pressure of 26.5 GPa, consistent with recent experimental measurement by ldiri et al. [1]. For the cotunnite phase it is further predicted that an isostructural transition takes place in the pressure region of 80-130 GPa.

New observations on the pressure dependence of luminescence from Eu2+-doped MF2 (M = Ca, Sr, Ba) fluorides

The luminescence from Eu2+ ions in MF2 (M = Ca, Sr, Ba) fluorides has been investigated under the pressure range of 0-8 GPa. The emission band originating from the 4f(6)5d(1) -> 4f(7) transition of Eu2+ ions in CaF2 and SrF2 shows the red-shift as increasing pressure with pressure coefficients of -17 meV/GPa for CaF2 and -18 meV/GPa for SrF2. At atmospheric pressure, the emission spectrum of BaF2:Eu2+ comprises two peaks at 2.20 and 2.75 eV from the impurity trapped exciton (ITE) and the self-trapped exciton (STE), respectively. As the pressure is increased, both emission peaks shift to higher energies, and the shifting rate is slowed by the phase transition from the cubic to orthorhombic phase at 4 GPa. Due to the phase transition at 4-5 GPa pressure, the ITE emission disappears gradually, and the STE emission is gradually replaced by the 4f(6)5d(1) -> 4f(7) transition of Eu2+. Above 5 GPa, the pressure behavior of the 4f(6)5d(1) -> 4f(7) transition of EU2+ in BaF2: EU2+ is the same as the normal emission of Eu2+ in CaF2 and SrF2 phosphors.

The diphasic nc-Si/a-Si : H thin film with improved medium-range order

A series of silicon film samples were prepared by plasma enhanced chemical vapor deposition (PECVD) near the threshold from amorphous to nanocrystalline state by adjusting the plasma parameters and properly increasing the reactions between the hydrogen plasma and the growing surface. The microstucture of the films was studied by micro-Raman and Fourier transform infrared (FTIR) spectroscopy. The influences of the hydrogen dilution ratio of silane (R-H = [H-2]/[SiH4]) and the substrate temperature (T-s) on the microstructural and photoelectronic properties of silicon films were investigated in detail. With the increase of RH from 10 to 100, a notable improvement in the medium-range order (MRO) of the films was observed, and then the phase transition from amorphous to nanocrystalline phase occurred, which lead to the formation of diatomic hydrogen complex, H-2* and their congeries. With the increase of T-s from 150 to 275 degreesC, both the short-range order and the medium range order of the silicon films are obviously improved. The photoconductivity spectra and the light induced changes of the films show that the diphasic nc-Si/a-Si:H films with fine medium-range order present a broader light spectral response range in the longer wavelength and a lower degradation upon illumination than conventional a-Si:H films. (C) 2004 Elsevier B.V. All rights reserved.

Characterization of polymorphous silicon thin film and solar cells

Polymorphous silicon (pm-Si:H) films have been prepared by a new regime of plasma enhanced chemical vapour deposition in the region adjacent of phase transition from amorphous to microcrystalline state. Comparing to the conventional amorphous silicon (a-Si:H), the pm-Si:H has higher photoconductivity (sigma(ph)), better stability, and a broader light spectral response range in the longer wavelength range. It can be found from Raman spectra that there is a notable improvement in the medium range order. There are a blue shift for the stretching mode of IR spectra and a red shift for the wagging mode. The shifts are attributed to the variation of the microstructure. By using pm-Si:H film as intrinsic layer, a p-i-n junction solar cell was prepared with the initial efficiency of 8.51% and a stabilized efficiency of 8.01% (AM1.5, 100mw/cm(2)) at room temperature (T-R).

In-situ resistivity measurement of ZnS in diamond anvil cell under high pressure

An effective method is developed to fabricate metallic microcircuits in diamond anvil cell (DAC) for resistivity measurement under high pressure. The resistivity of nanocrystal ZnS is measured under high pressure up to 36.4 GPa by using designed DAC. The reversibility and hysteresis of the phase transition are observed. The experimental data is confirmed by an electric current field analysis accurately. The method used here can also be used under both ultrahigh pressure and high temperature conditions.

Spin Hall effect of excitons with spin-orbit coupling

The center-of-mass motion of a quasi-two-dimensional exciton with spin-orbit coupling (SOC) in the presence of a perpendicular electric field is calculated by perturbation theory. The results indicate that a quasi-two-dimensional exciton with SOC can exhibit the spin Hall effect (SHE), which is similar to two-dimensional electrons and holes. A likely way to establish exciton SHE in experiments and a possible phase transition from dark to bright state driven by SOC are suggested. (c) 2007 American Institute of Physics.

Effect of growth conditions on the GaN thin film by sputtering deposition

The phase transition between thermodynamically stable hexagonal wurtzite (h-WZ) gallium nitride (GaN) and metastable cubic zinc-blende (c-ZB) GaN during growth by radio-frequency planar magnetron sputtering is studied. GaN films grown on substrates with lower mismatches tend to have a h-WZ structure, but when grown on substrates with higher mismatches, a c-ZB structure is preferred. GaN films grown under high nitrogen pressure also tend to have a h-WZ structure, whereas a c-ZB structure is preferred when grown under low nitrogen pressure. In addition, low target-power growth not only helps to improve hexagonal GaN (h-GaN) crystalline quality at high nitrogen pressure on low-mismatch substrates, but also enhances cubic GaN (c-GaN) quality at low nitrogen pressure on high-mismatch substrates. (c) 2007 Elsevier B.V. All rights reserved.

Mode softening in charge-density excitations of a two-dimensional electron gas driven by Rashba spin-orbit interaction

The electron density response of a uniform two-dimensional (2D) electron gas is investigated in the presence of a perpendicular magnetic field and Rashba spin-orbit interaction (SOI). It is found that, within the Hartree-Fock approximation, a charge density excitation mode below the cyclotron resonance frequency shows a mode softening behavior, when the spin-orbit coupling strength falls into a certain interval. This mode softening indicates that the ground state of an interacting uniform 2D electron gas may be driven by the Rashba SOI to undergo a phase transition to a nonuniform charge density wave state.

Preparation and characterization of the stable nc-Si/a-Si : H films

High-quality nc-Si/a-Si:H diphasic films with improved stability were prepared by using the plasma-enhanced chemical vapor deposition technology. In comparison with typical amorphous silicon, the diphasic silicon films possess higher photoconductivity (two orders larger than that of the amorphous silicon film) and fairly good photosensitivity(the ratio of the photo-to dark-conductivity is about 10) and higher stability (the degradation of the photoconductivity is less than 10% after 24h long light soaking with 50 mW/cm(2) intensity at room temperature). In addition, the diphasic silicon film has a better light spectra response in the longer wavelength range. The improvement in photoelectronic properties may be attributed to: the existence of the disorder within the amorphous matrix, which breaks the momentum selection rule in the optical transition and, consequently, results in the large light absorption coefficient and high photosensitivity; the improved medium range order and low gap states density. Excess carriers generated in the amorphous matrix tend to recombine in the embedded crystallites, which suppresses nonradiative recombination within the amorphous matrix and reduces the subsequent defect creation.

Structural characterization of stable amorphous silicon films

A kind of hydrogenated diphasic, silicon films has been prepared by a new regime of plasma enhanced chemical vapor deposition (PECVD) in the region adjacent to the phase transition from amorphous to crystalline state. The photoelectronic and microstructural properties of the films have been investigated by the constant photocurrent method (CPM), Raman scattering and nuclear magnetic resonance (NMR). Our experimental results and corresponding analyses showed that the diphasic films, incorporated with a subtle boron compensation, could gain both the fine photosensitivity and high stability, provided the crystalline fraction (f) was controlled in the range of 0 < f < 0.3. When compared with the conventional hydrogenated amorphous silicon (a-Si:H), the diphasic films are more ordered and robust in the microstructure, and have a less clustered phase in the Si-H bond configurations. (C) 2002 Elsevier Science Ltd. All rights reserved.

Fabrication of Nano-structured VOx Film by Low Temperature Ion Beam Sputtering and Reductive Annealing

VOx thin films have been fabricated by low temperature ion beam sputtering and post reductive annealing process. Semiconductor-metal phase transition is observed for the film annealed at 400 degrees C for 2 hours. The film also shows a polycrystal structure with grain size from 50nm to 150nm. The VOx thin films fabricated by this process have a TCR up to -2.7% at room temperature. Our results indicate a promising fabrication method of the nano-structured VOx film with relatively high TCR and semiconductor-metal phase transition.

Improved diphasic nc-si/a-si : H I-layer materials using PECVD

Two series of films has been prepared by using a new regime of plasma enhanced chemical vapor deposition (PECVD) in the region adjacent to the phase transition from amorphous to crystalline state. The photoelectronic properties of the films have been investigated as a function of crystalline fraction. In comparison with typical a-Si:H, these diphasic films with a crystalline fraction less than 0.3 show a similar optical absorption coefficient, higher mobility life-time product ( LT) and higher stability upon light soaking. By using the diphasic nc-Si/a-Si films as the intrinsic layer, a p-i-n junction solar cell has been prepared with an initial efficiency of 9. 10 % and a stabilized efficiency of 8.56 % (AM 1.5, 100 mW/cm(2)).

Superconductivity in Iron Telluride Thin Films under Tensile Stress

By realizing in thin films a tensile stress state, superconductivity of 13 K was introduced into FeTe, a nonsuperconducting parent compound of the iron pnictides and chalcogenides, with a transition temperature higher than that of its superconducting isostructural counterpart FeSe. For these tensile stressed films, superconductivity is accompanied by a softening of the first-order magnetic and structural phase transition, and also, the in-plane extension and out-of-plane contraction are universal in all FeTe films independent of the sign of the lattice mismatch, either positive or negative. Moreover, the correlations were found to exist between the transition temperatures and the tetrahedra bond angles in these thin films.

Domains in ferroelectric nanodots

Almost free-standing single crystal mesoscale and nanoscale dots of ferroelectric BaTiO(3) have been made by direct focused ion beam patterning of bulk single crystal material. The domain structures which appear in these single crystal dots, after cooling through the Curie temperature, were observed to form into quadrants, with each quadrant consisting of fine 90 degrees stripe domains. The reason that these rather complex domain configurations form is uncertain, but we consider and discuss three possibilities for their genesis: first, that the quadrant features initially form to facilitate field-closure, but then develop 90 degrees shape compensating stripe domains in order to accommodate disclination stresses; second, that they are the result of the impingement of domain packets which nucleate at the sidewalls of the dots forming "Forsbergh" patterns (essentially the result of phase transition kinetics); and third, that 90 degrees domains form to conserve the shape of the nanodot as it is cooled through the Curie temperature but arrange into quadrant packets in order to minimize the energy associated with uncompensated surface charges (thus representing an equilibrium state). While the third model is the preferred one, we note that the second and third models are not mutually exclusive.

Two-dimensional photonic lattices in polymer-dispersed liquid crystal composites

The relationship between liquid crystal orientational ordering and optical diffraction properties is investigated for a two-dimensional square photonic lattice fabricated in a polymer-dispersed liquid crystal (PDLC) composite. Modifications of the nematic director field in the liquid crystal domains were induced by an external applied voltage and by heating over the nematic-isotropic (N-I) phase transition. They were studied by optical polarization microscopy and by analysing far-field optical diffraction patterns. The intensities of various diffraction orders (from the zeroth up to the eighth diffraction order) were monitored with a CCD camera, and their variations were correlated with the modifications of the director field.