Nanocrystal growth of single-phase Si1−xGex alloys

We present the formation of single-phase Si_1−xGe_x (x=0.2, 0.4, 0.6, and 0.8) alloy nanocrystals dispersed in a SiO₂ matrix. The studied samples were prepared by co-sputtering with excess Si_1−xGe_x in SiO₂ of approximately 33 at%. Upon heat treatment, crystallization of Si_1−xGe_x alloys was examined by using X-ray diffraction and high-resolution transmission electron microscopy measurements. Single structure of face-centered cubic nanocrystals in a space group Fd-3m was concluded. The average nanocrystal size (from 2 nm to 10 nm) and the lattice constant a of the single-phase Si_1−xGe_x nanocrystals were found to increase with the Ge composition parameter x. Density functional theory-generalized gradient approximation calculation showed the replacement of Ge into the Si sites and vice versa.     

Improving piezoelectric performance of lead-free polymer composites with high aspect ratio BaTiO3 nanowires

Flexible and lead-free piezoelectric nanocomposites were synthesized with BaTiO₃ nanowires (filler) and poly(vinylidene fluoride) (PVDF) (matrix), and the piezoelectric performances of the composites were systematically studied by varying the aspect ratio (AR) and volume fraction of the nanowire and poling time. BaTiO₃ nanowires with AR of 18 were synthesized and incorporated into PVDF to improve the piezoelectric performance of the composites. It was found that high AR significantly increased the dielectric constant up to 64, which is over 800% improvement compared to those from the composites containing spheroid shape BaTiO₃ nanoparticles. In addition, the dielectric constant and piezoelectric coefficient were also enhanced by increasing the concentration of BaTiO₃ nanowires. The piezoelectric coefficient with 50-vol% BaTiO₃ nanowires embedded in PVDF displayed 61 pC/N, which is much higher than nanocomposites with spheroid shape BaTiO₃ nanoparticles as well as comparable to, if not better, other nanoparticle-filled polymer composites. Our results suggest that it is possible to fabricate nanocomposites with proper mechanical and piezoelectric properties by utilizing proper AR fillers.     

Sandwich-like mesoporous graphene@magnetite@carbon nanosheets for high-rate lithium ion batteries

Sandwich-like mesoporous GS@Fe₃O₄@C nanosheets with a 2D nanoarchitecture have been successfully synthesized by one-step solvothermal treatment. Such type of 2D nanoarchitecture is made up of a number of Fe₃O₄ nanoparticles uniformly grown on a graphene sheet and an even amorphous carbon layer covering on their surface. The Li-cycling properties of GS@Fe₃O₄@C nanosheets have been evaluated by galvanostatic discharge-charge cycling and impedance spectroscopy. Results indicate that the GS@Fe₃O₄@C nanosheets with about 5 wt % of graphene content provides a very high discharge capacity of 913.2 mAh g⁻¹ at a current densities of 200 mA g⁻¹ after 100 cycles and reveals a stable discharge capacity of 483.2 mAh g⁻¹ at a rate of 1600 mA g⁻¹.     

Phase response of omnidirectional reflection one-dimensional photonic crystals and defect modes

In this paper, we investigate the phase properties of light reflected from one-dimensional omnidirectional reflection photonic crystal. We observe that the phase changes drastically at large incident angles. This asymmetrical phase change should be considered at oblique incidence, and various phase compensators and retarders can be designed by this nonlinear curved surface of phase shift. Furthermore, for the coupled defect 1D PC, the phase change depends mainly on the top of the sharp peak of the weak undulation within the rectangular defect band, because the top of the peak of the undulation is very sharp, i.e. large phase change look like within almost a single frequency. This drastic phase change can be used to design phase controllers.     

Structural transition of Li3N under high pressure: A first-principles study

We theoretically study the electronic properties and pressure induced solid–solid phase transition of Li₃N by first-principles calculations. The calculations indicate a pressure-induced structural phase transition above 1.5GPa from the ambient $P6/MMM$ hexagonal phase (α-Li₃N) to a layered hexagonal phase (β-Li₃N, P63/MMC) which is accompanied by a 21.6% volume collapse. Above 38.8 GPa, β-Li₃N transforms into γ-Li₃N ($Fm\stackrel{?}{3}m$), and the recently reported new ${\alpha }^{\prime }$-phase ($P\text{-}3M1$) is not stable under high pressure. The analysis of electronic density of states suggests that various Li₃N polymorphs are insulators, and the band gap is broadened with further compression.     

First-principles study for the atomic structures and electronic properties of PbTiO3 oxygen-vacancies (0 0 1) surface

The structural and electronic properties of fully-relaxed PbTiO₃ (0 0 1) oxygen-vacancy surface with PbO and TiO₂ terminations are investigated by first-principles calculations. In contrast to the perfect surface, the smaller surface rumples and interlayer distances have been found. The largest relaxation occurs on the second layer atoms not on the surface layer ones, and some in-gap Ti 3d states at about −1.1 eV below the Fermi-level are observed in the TiO₂-terminated surface caused by oxygen-vacancies. For the PbO-terminated surface, some in-gap Ti 3d states and Pb 6p states also move into the bulk midgap region to become partially occupied, and two different chemical states of the Pb 6s states were found. One is attributed to the bulk perovskite Pb atoms and another one is caused by the relaxation of surface Pb atoms. These theoretical results would give a good reference for the future experimental studies.