Relaxations and bonding mechanism of arsenic in-situ impurities in MCT: first-principles study

The structural and electronic properties of the arsenic in-situ impurity in Hg1?xCdxTe(MCT) were studied by combining the full-potential linear augmented plane wave (FP-LAPW) and plane-wave pseudopotential methods base on the density functional theory. Structural relaxations, local charge density, densities of states are computed to investigate the effects of the impurity on the electronic structure. The bonding characteristics between the impurity and the host atoms are discussed by analysis of the valence charge density and the bonding charge density. The amphoteric behavior of arsenic impurity in MCT has been shown. The defect levels introduced by the in-situ arsenic impurities are determined by the single-particle electron energy calculations, which are in good agreement with the experimental results.

A Thermodynamic Analysis of the Validity of Wenzel and Cassie＇s Equations ＊

Wettable properties of a considered solid on its contact angle （CA） can be analyzed theoretically using the classical Wenzel and Cassie＇s equations. However, recent strong interest in superhydrophobic surfaces has demanded a re-examination of the applicability of the two equations. We report a thermodynamic analysis to determine the universality, in particular, the limitations of the two equations. Using some special surfaces, we demonstrate that the two equations are valid for micro-scale heterogeneous structures, however they are invalid for macro-scale heterogeneous surfaces. Furthermore, the present calculations suggest that fundamental thermodynamic analysis is the most powerful and reliable approach to determine the comprehensive wettability for various structurally patterned surfaces.

Ferroelectric properties of dysprosium-doped Bi_4Ti_3O_(12) thin films crystallized in various atmospheres

Dysprosium-doped Bi4Ti3O12 (Bi3.4Dy0.6Ti3O12, BDT) ferroelectric thin films were deposited on Pt(111)/Ti/SiO2/Si(111) substrates by chemical solution deposition (CSD) and crystallized in nitrogen, air and oxygen atmospheres, respectively. X-ray diffraction (XRD) and scanning electron microscopy (SEM) were used to identify the crystal structure, the surface and cross-section morphology of the deposited ferroelectric films. The results show that the crystallization atmosphere has significant effect on determining the crystallization and ferroelectric properties of the BDT films. The film crystallized in nitrogen at a relatively low temperature of 650 ℃, exhibits excellent crystallinity and ferroelectricity with a remanent polarization of 2Pr = 24.9 μC/cm2 and a coercive field of 144.5 kV/cm. While the films annealed in air and oxygen at 650 ℃ do not show good crystallinity and ferroelectricity until they are annealed at 700 ℃. The structure evolution and ferroelectric properties of BDT thin films annealed under different temperatures (600?750 ℃) were also investigated. The crystallinity of the BDT films is improved and the average grain size increases when the annealing temperature increases from 600 ℃ to 750 ℃ at an interval of 50 ℃. However, the polarization of the films is not monotonous function of the annealing temperature.

Spin gapless armchair graphene nanoribbons under magnetic field and uniaxial strain

Using Green＇s function method, we investigate the spin transport properties of armchair graphene nanoribbons （AG- NRs） under magnetic field and uniaxial strain. Our results show that it is very difficult to transform narrow AGNRs directly from semiconductor to spin gapless semiconductors （SGS） by applying magnetic fields. However, as a uniaxial strain is exerted on the nanoribbons, the AGNRs can transform to SGS by a small magnetic field. The combination mode be- tween magnetic field and uniaxial strain displays a nonmonotonic arch-pattern relationship. In addition, we find that the combination mode is associated with the widths of nanoribbons, which exhibits group behaviors.

Effect of annealing temperature on ferroelectric properties of (Bi,Nd)_4(Ti,V)_3O_(12) thin films

Thin films of Nd3+/V5+-cosubstituted bismuth titanate, (Bi3.5Nd0.5)( Ti2.96V0.04)O12 (BNTV), were fabricated on the Pt(111)/Ti/SiO2/Si(100) substrates by a chemical solution deposition technique and annealed at different temperatures of 650, 700, 750 and 800 ℃. The surface morphology and ferroelectric properties of the samples were studied in detail. The result shows that the film annealed at 800 ℃ indicates excellent ferroelectricity with a remanent polarization of 2Pr=40.9 μC/cm2, a coercive field (EC) of 114 kV/cm at an applied electrical field of 375 kV/cm. The substitution of Ti-site ion by V5+ ions could improve the upper limit of the optimal annealing temperature by decreasing the space charge density in BNT thin film. Additionally, the mechanism concerning the dependence of ferroelectric properties of BNTV thin films on the annealing temperature was discussed.

Hydrothermal exfoliated molybdenum disulfide nanosheets as anode material for lithium ion batteries

Ultrathin MoS2 nanosheets were prepared in high yield using a facile and effective hydrothermal intercalation and exfoliation route. The products were characterized in detail using X-ray diffraction, scanning electron microscopy, transmission electron microscopy and Raman spectroscopy. The results show that the high yield of MoS2 nanosheets with good quality was successfully achieved and the dimensions of the immense nanosheets reached 1 μm-2/zm. As anode material for Li-ion batteries, the as-prepared MoS2 nanosheets electrodes exhibited a good initial capacity of 1190 mAh.g-l and excellent cyclic stability at constant current density of 50 mA.g-1. After 50 cycles, it still delivered reversibly sustained high capacities of 750 mAh.g-1.

Carbon matrix/SiNWs heterogeneous block as improved reversible anodes material for lithium ion batteries

A novel carbon matrix/silicon nanowires(SiNWs) heterogeneous block was successfully produced by dispersing SiNWs into templated carbon matrix via a modified evaporation induced self-assembly method. The heterogeneous block was determined by X-ray diffraction, Raman spectra and scanning electron microscopy. As an anode material for lithium batteries, the block was investigated by cyclic voltammograms(CV), charge/discharge tests, galvanostatic cycling performance and A. C. impedance spectroscopy. We show that the SiNWs disperse into the framework, and are nicely wrapped by the carbon matrix. The heterogeneous block exhibits superior electrochemical reversibility with a high specific capacity of 529.3 mAh/g in comparison with bare SiNWs anode with merely about 52.6 mAh/g capacity retention. The block presents excellent cycle stability and capacity retention which can be attributed to the improvement of conductivity by the existence of carbon matrix and the enhancement of ability to relieve the large volume expansion of SiNWs during the lithium insertion/extraction cycle. The results indicate that the as-prepared carbon matrix/SiNWs heterogeneous block can be an attractive and potential anode material for lithium-ion battery applications.

CORRELATION BETWEEN THE ELASTIC AND THE VIBRONIC BEHAVIOR OF NANOSTRUCTURED TITANIA AND THEIR PRESSURE,SIZE,AND TEMPERATURE DEPENDENCE

Correlation bet ween the elastic and the vibronic behavior of TiO_(2) and their responses to thevariation of crystal size,applied pressure,and measuring temperature has been investig ated basedon the bond order-length-strength correlation mechanism.Theoretical reproduction of themeasurements clarified that.(i)the elastic modulus(B)and the Raman shifts(△ω)are stronglycorrelated and we can know either one of the B or the △ω from the other;(i)the under-coordination induced cohesive energy loss and the energy density gain in the surface up to skindepth determines the size effect;(ii)bond expansion and bond weakening due to thermalvibration originat es the thermally softened elastic modulus and the Raman shifts;and(iv)bondcompression and bond strengthening results in the mechanically stiffened elastic modulus and theRaman shifts.With the developed premise,one can predict the changing trends of the concernedproperties with derivatives of quantitative information of the atomic cohesive energy,bindingenergy density,Debye tempera ture,and nonlinear compressibility of the specimen.