C-Mg掺杂GaN电子结构和光学性质的第一性原理研究

基于密度泛函理论第一性原理的方法,计算了GaN、C单掺、Mg单掺和C-Mg共掺体系的电子结构和光学性质,计算结果表明:掺杂后,GaN体系的晶格发生畸变,有利于光生空穴-电子对的分离,C-Mg共掺体系结构最稳定,掺杂体系的禁带宽度均减小,其中C-Mg共掺体系的禁带宽度最小,在禁带中引入了杂质能级,说明掺杂可有效降低电子跃迁所需的能量.在光学性质方面,掺杂后,GaN在低能区介电峰和吸收峰均发生红移,且静介电常数增大;其中C-Mg共掺体系的对可见光的吸收最强,极化能力最强,因此C-Mg共掺将有望提高GaN在光催化性能和极化能力.     

Preparation and mechanism investigation of highly sensitive humidity sensor based on Ag/TiO2

In this paper, a high-performance silver-doped titanium dioxide (Ag/TiO₂) humidity sensor was synthesized using a hydrothermal synthesis method for respiratory monitoring. The sensing mechanism was studied by the first principles of density functional theory (DFT). Calculations show that the doping of Ag⁺ ions increases the adsorption energy of TiO₂ to water molecules. Furthermore, the Ti–O bond in TiO₂ is broken due to the doping of Ag⁺ ions, which promotes the generation of Ti³⁺ defects. Experiments show that the doping of Ag⁺ ions can increase the hydroxide groups, Ti³⁺ defects and oxygen vacancies on the surface of TiO₂, thus effectively improving the responsivity, linearity and hysteresis of the TiO₂ humidity sensor. Compared to TiO₂, the resistance of the Ag/TiO₂ (0.5 mM) humidity sensor reaches 4.5 orders of magnitude with a high response of 39707.1, maximum hysteresis rate of 4.6%, response/recovery time of 31 s/15 s and the best linearity in a range of 11%–95% RH. In addition, the Ag/TiO₂ humidity sensor has been successfully used to detect different modes of respiration and determine the respiratory rate under different respiratory states. Significantly, this work demonstrates potential application value in human healthcare and activities monitoring.     

Doping level and environment dependence of structural stability and magnetic properties in Mn-doped WS2 bilayer in first principles

We carried out first-principles electronic structure calculation to study the structural stability and magnetic properties of Mn-doped WS₂ ultra-thin films within the density functional theory. Adopting various configurations of Mn doping into WS₂ bilayer, we find that the magnetic phase can be manipulated among the ferromagnetic, antiferromagnetic, or ferrimagnetic phases by altering doping level and growth environment. Magnetic phase and strength are determined by magnetic coupling of Mn dopants 3d electrons which can be attributed crucially to the exchange interaction mediated by neighboring S atoms 3p electrons. Accompanying to the magnetic phase transition, the electronic structure reveals that transport properties switch from semiconducting with various bandgap to half-metallic states. This result implicates possible way to develop magnetic semiconductors based on Mn doped 2D WS₂ ultra-thin films for spintronics applications.     

Theories to support method development in comprehensive two-dimensional liquid chromatography--a review

On-line comprehensive two-dimensional liquid chromatography techniques promise to resolve samples that current one-dimensional liquid chromatography methods cannot adequately deal with. To make full use of the potential of two-dimensional liquid chromatography, optimization is required. Optimization of two-dimensional liquid chromatography is a relatively new yet important research topic the aim of which is to predict combinations of stationary and mobile phases, column formats, and chromatographic conditions that maximize resolving power and minimize analysis time. In on-line two-dimensional liquid chromatography, dilution-related issues play also an important role and these should be taken into account when developing optimization strategies. In this work, state-of-the-art strategies that support method development for on-line two-dimensional liquid chromatography through a rigorous choice of chromatographic parameters are critically reviewed. The final aim is to provide practitioners with a clear understanding of which aspects can be optimized using current on-line two-dimensional liquid chromatography strategies (and which ones cannot). In two-dimensional liquid chromatography, maximizing resolving power for a given analysis time and dilution requires optimizing efficiency, selectivity and retention. While great strides forward have been made in the optimization of efficiency-related issues, considerable effort needs still to be made in terms of (1) developing models that can predict the retention factors that given stationary/mobile phase systems can provide and (2) using this information for choosing the two ones that maximize two-dimensional liquid chromatography orthogonality. Because of this limitation, in two-dimensional liquid chromatography, this aspect is typically dealt with a posteriori through examining chromatograms. This review clearly shows that important progress in the optimization of on-line two-dimensional liquid chromatography has recently been made.     

Effect of Co substitution on the magnetic properties of BiFeO3

Bismuth ferrite is doped with a dilute concentration of cobalt, _{BiFe1−XCoXO3}${\mathrm{BiFe}}_{1-X}{\mathrm{Co}}_X{\mathrm{O}}_3$; X=0, 0.01, 0.02 is prepared by sol-gel auto combustion technique. X-ray diffraction data refined via Reitveld method shows single phase and shrinkage in cell volume for Co doped BiFeO₃. Various magnetic ground states viz. superparamagnetic, glassy antiferromagnetic and glassy ferrimagnetic behavior is observed for X=0, 0.01, 0.02, respectively. A first-order magnetic transition is observed in the Arrott plot data of cobalt doped BiFeO₃. Possibility of thermally induced magnetic transition is also seen in the magnetization data of cobalt doped BiFeO₃. A model based on the existing spinoidal cyclic arrangement of spins is proposed to explain the observed data. Finally, a very dilute concentration of Co⁺³${\mathrm{Co}}^{+3}$ in BiFeO₃ is found sufficient to tailor the magnetic properties.     

Oscillator with random trichotomous mass

In addition to the case usually considered of a stochastic harmonic oscillator subject to an external random force (Brownian motion in a parabolic potential) or to a random frequency and random damping, we consider an oscillator with random mass subject to an external periodic force, where the molecules of a surrounding medium, which collide with a Brownian particle are able to adhere to the oscillator for a random time, changing thereby the oscillator mass. The fluctuations of mass are modelled as trichotomous noise. Using the Shapiro–Loginov procedure for splitting the correlators, we found the first two moments. It turns out that the second moment is a non-monotonic function of the characteristics of noise and periodic signal, and for some values of these parameters, the oscillator becomes unstable.     

First-principles study of single intrinsic vacancy formation and its effect on the electronic density states and magnetic moment of V-doped ZnO

We calculated the formation energy of single vacancy in V-doped ZnO in different conditions (oxygen or zinc rich) by first principles. Effect of an intrinsic vacancy on the electronic density of states and magnetic moment of V-doped ZnO (Zn₁₅VO₁₆) with and without single vacancy was also calculated. Our calculation was performed by the CASTEP program within spin-polarized GGA approximation implemented in materials studio software. The formation energy showed that oxygen vacancy inclined to stay far from vanadium (V) and zinc vacancy preferred to stay at a position near V. The calculated formation energy also showed that a zinc vacancy may automatically occur but an oxygen vacancy may not appear automatically. Vanadium doping introduced spin-polarization around Fermi level. For an energy favorable vacancy, an oxygen vacancy had little effect on the electronic density of states. A zinc vacancy made the spin-polarization peaks around Fermi level broaden and decreased their magnitude. For the magnetic moment in energy favorable configurations, an oxygen vacancy had little effect on the magnetic moment; a zinc vacancy significantly decreased the magnetic moment (as high as 63.7%). Changes in magnetic moments were consistent with electronic density of states. Our calculation may interpret various experimental magnetic moment values. Our work also provided a reference for preparing V-doped ZnO-based dilute magnetic semiconductors.     

First principles study of structural,phonon, optical,elastic and electronic properties of Y3Al5O12

Structural, phonon, optical, elastic and electronic properties of Y₃Al₅O₁₂ have been investigated by means of the first principles method with the Cambridge Serial Total Energy Package (CASTEP) code based on the density functional theory. The calculated lattice parameters, valence charge density, bond length and single crystal elastic properties at zero pressure are in good agreement with the available experimental data. The close agreement with the experimental values provides a good confirmation of the reliability of the calculations. Optical, elastic and phonon properties of Y₃Al₅O₁₂ under pressures are performed. The results that are obtained show the changes of optical and elastic properties under the influence of applied pressure, and proving the dynamical stability of YAG are destructed when applied pressure up to 7 GPa. Moreover, polycrystalline elastic moduli are deduced according to the Reuss assumption. Those elastic constants provide important parameters that describe reliability of both physical model and engineering application at the atomistic level. The result of the density of states explains the nature of the electronic band structure.     

Phase stability,elastic, electronic,thermal and optical properties of Ti3Al1−xSixC2 (0≤x≤1): First principle study

The structural parameters with stability upon Si incorporation and elastic, electronic, thermodynamic and optical properties of Ti₃Al_1−xSi_xC₂ (0≤x≤1) are investigated systematically by the plane wave pseudopotential method based on the density functional theory (DFT). The increase of some elastic parameters with increasing Si-content renders the alloys to possess higher compressive and tensile strength. The Vickers hardness value obtained with the help of Mulliken population analysis increases as x is increased from 0 to 1. The solid solutions considered are all metallic with valence and conduction bands, which have a mainly Ti 3d character, crossing the Fermi level. The temperature and pressure dependences of bulk modulus, normalized volume, specific heats, thermal expansion coefficient, and Debye temperature are all obtained through the quasi-harmonic Debye model with phononic effects for T=0−1000 K and P=0−50 GPa. The obtained results are compared with other results available. Further an analysis of optical functions for two polarization vectors reveals that the reflectivity is high in the visible–ultraviolet region up to ∼10.5 eV region showing promise as a good coating material.     

DFT study on electronic structure and optical properties of N-doped,S-doped,and N/S co-doped SrTiO3

The electronic structures and optical properties of N-doped, S-doped and N/S co-doped SrTiO₃ have been investigated on the basis of density functional theory (DFT) calculations. Through band structure calculation, the top of the valence band is made up of the O 2p states for the pure SrTiO₃. When N and S atoms were introduced into SrTiO₃ lattice at O site, the electronic structure analysis shows that the doping of N and S atoms could substantially lower the band gap of SrTiO₃ by the presence of an impurity state of N 2p on the upper edge of the valence band and S 2p states hybrid with O 2p states, respectively. When the N/S co-doped, the energy gap has further narrowing compared with only N or S doped SrTiO₃. The calculations of optical properties also indicate a high photo response for visible light for N/S co-doped SrTiO₃. Besides, we find a new impurity state which separates from the O 2p states could improve the photocatalytic efficiency and we also propose a model for light electron-hole transportation which can explain the experiment results well. All these conclusions are in agreement with the recent experimental results.