Density Functional Theory Studies on the High-pressure Behavior of Crystalline 5,7-Dinitrobenzo-1,2,3,4-tetrazine-1,3-dioxide

The structural and electronic properties of the solid 5,7-dinitrobenzo-1,2,3,4-tetrazine-1,3-dioxide（DNBTDO） under the hydrostatic pressure of 0~100 GPa were investigated using density functional theory method. The predicted crystal structure with the LDA/CA-PZ functional agrees well with the experimental data at the ambient pressure. The structural results show that the b axis is the most compressible, whereas the a and c axes both have slight variation with pressure. The band gap generally decreases with the increasing pressure, which shows that the DNBTDO molecular crystal undergoes an electronic phase transition from semiconductor to metallic system. Through the analysis of band gap, the title compound is most sensitive at 70 GPa. The density of states analysis indicates that the strong peaks split into some small peaks and become wider under compression, which shows the increase of charge overlap and delocalization among the bonded atoms in the system.

Influence of band gap of p-type hydrogenated nanocrystalline silicon layer on the short-circuit current density in thin-film silicon solar cells

The impact of the optical band gap（Eg） of a p-type hydrogenated nanocrystalline silicon layer on the short-circuit current density（Jsc） of a thin-film silicon solar cell is assessed. We have found that the Jsc reaches maximum when the Eg reaches optimum. The reason for the Jsc on Eg needs to be clarified. Our results exhibit that maximum Jsc is the balance between dark current and photocurrent. We show here that this dark current results from the density of defects in the p-layer and the barrier at the interface between p-and i-layers. An optimum cell can be designed by optimizing the p-layer via reducing the density of defects in the p-layer and the barrier at the p/i interface. Finally, a 6.6% increase in Jsc was obtained at optimum Eg for n-i-p solar cells.

Static magnetic field analysis of hollow-cup motor model and bow-shaped permanent magnet design

The hollow-cup Permanent Magnet(PM) motors have the characteristics of low power consumption, and are widely used in the aerospace field. At present, the tile-shaped PMs used by hollow-cup PM motors have poor sinusoidal characteristics of the air gap magnetic flux density waveform, which will cause torque ripple. The existing method for improving the air gap magnetic flux density waveform is not very effective when applied to hollow cup, a special motor with no stator core and large air gap. A bow-shaped PMs structure is designed for the hollow-cup motor in this paper. First, the equivalent surface current method is used to calculate the analytical formula of the static magnetic field of the model. Then, the Finite Element(FE) method is used to calculate the static air gap flux density waveform of conventional tile-shaped PMs and bow-shaped PMs with different bow heights, and the corresponding harmonics and sine distortion are obtained by Fourier decomposition. The simulation results show that the bow-shaped PMs can effectively improve the sinusoidal characteristics of the static air gap flux density waveform. And the suitable bow height is determined. Finally, a prototype is made based on the suitable bow height for experiments, and compared with the analytical result and the FE result, and the accuracy and effectiveness of the bow-shaped PMs with the suitable bow height are verified.

Fabrication of Zn-Ti layered double hydroxide by varying cationic ratio of Ti^(4+) and its application as UV absorbent

ZnTi-layered double hydroxides（LDHs） with varying Zn/Ti ratio have been synthesized by coprecipitation of zinc and titanium salts from homogeneous solution.The obtained ZnTi-LDHs possess high crystallinity and hierarchical structure with improved UV-absorbance property.The UV-vis spectra show that the UV absorbing properties of ZnTi-LDHs is stronger and broader than both MgAl-LDH and ZnAl-LDH due to the existence of Ti.Moreover,the UV absorption property increased with the content of Ti,which can be ascribed to the decrease in the band gap energy,as clearly confirmed by density functional theory calculations.When irradiated by UV rays,the property of the samples with generated free radicals（OH^·and O2^·） was evaluated by means of electron spin resonance（EPR）.ZnTi-LDHs generated a relatively lower active radicals in contrast with TiO2 and ZnO,which implied an increased safety used as sunscreens.Therefore,this work provides a detailed understanding of UV shielding properties of ZnTiLDHs which was unrevealed previously,and demonstrates the expansive application prospects of ZnTiLDHs in the field of sunscreens.

Formation, Structures and Electronic Properties of Silicene Oxides on Ag(111)

The formation, structural and electronic properties of silicene oxides（SOs） that result from the oxidation of silicene on Ag（111） surface have been investigated in the framework of density functional theory（DFT）.It is found that the honeycomb lattice of silicene on the Ag（111） surface changes after the oxidation. SOs are strongly hybridized with the Ag（111） surface so that they possess metallic band structures. Charge accumulation between SOs and the Ag（111） surface indicates strong chemical bonding, which dramatically affects the electronic properties of SOs. When SOs are peeled off the Ag（111） surface, however, they may become semiconductors.