点缺陷对单层MoS2电子结构及光学性质的影响研究

采用基于第一性原理的贋势平面波方法,对不同类型点缺陷单层MoS2电子结构、能带结构、态密度和光学性质进行计算。计算结果表明：单层MoS2属于直接带隙半导体,禁带宽度为1.749ev,V-Mo缺陷的存在使得MoS2转化为间接带隙Eg=0.671eV的p型半导体,V-S缺陷MoS2的带隙变窄为Eg=0.974eV,S-Mo缺陷的存在使得MoS2转化为间接带隙Eg=0.482eV; Mo-S缺陷形成Eg=0.969eV直接带隙半导体,费米能级上移靠近价带。 费米能级附近的电子态密度主要由Mo的4d态和s的3p态电子贡献。光学性质计算表明：空位缺陷对MoS2的光学性质影响最为显著,可以增大MoS2的静态介电常数、折射率n0和反射率,降低吸收系数和能量损失。     

Theory of the optical spectrum of Na<Subscript>2</Subscript> on <Superscript>4</Superscript>He droplets: effects of the zero-point energy of the nearest atoms

We investigate, using first-principles calculations, the electronic structure of substitutional and vacancy defects in a boron nitride monolayer. We found that the incorporation of a substitutional carbon atom induces appreciable modification on the electronic properties, when compared to a non-defective boron nitride sheet. The incorporation of substitutional carbon impurity also induces a significant reduction of the work function. In addition, we found that defects introduce electronic states in the energy-gap region, with strong impact on the optical properties of the material. The calculation results indicate that spin polarization is obtained when substitutional impurities or vacancy defects are introduced in the structure     

Defect stability in thorium monocarbide:An ab initio study

The elastic properties and point defects of thorium monocarbide(ThC) have been studied by means of density functional theory based on the projector-augmented-wave method. The calculated electronic and elastic properties of ThC are in good agreement with experimental data and previous theoretical results. Five types of point defects have been considered in our study, including the vacancy defect, interstitial defect, antisite defect, schottky defect, and composition-conserving defect. Among these defects, the carbon vacancy defect has the lowest formation energy of 0.29 eV. The second most stable defect(0.49 eV) is one of composition-conserving defects in which one carbon is removed to another carbon site forming a C2 dimer. In addition, we also discuss several kinds of carbon interstitial defects, and predict that the carbon trimer configuration may be a transition state for a carbon dimer diffusion in Th C.     

Phase equilibria and point defects in ice

Point defects play an important role in determining the physical properties of ice. They may be treated as if they were chemical species. It is shown that the chemical potentials of point defects in crystals can be determined from measured distribution coefficients of impurities at the crystal-melt interface. These potentials depend on impurity concentration. Thus they allow to determine the formation energy and concentration of defects in the crystal. This general theory, which is based only on phenomenological thermodynamics, is applied to the ice-water system. The concentration and the formation energy of Bjerrum defects are determined and are in agreement with values known from dielectric data. This is a confirmation of the concepts of ice physics. The behaviour of the distribution coefficients at low concentration shows that an additional type of defects needs to be present. This is instrumental for more refined understanding of the electrical properties of ice.     

Planar defects and incommensurate phases in highly ordered perovskite solid solutions

A first-principles-derived approach is used to study the effects of planar defects on structural properties of a rocksalt-ordered Pb(Sc0.5Nb0.5)O3 alloy. These defects lead to unusual features, including a less symmetrical ground state with respect to the perfectly ordered material. We also propose that a simple and original mechanism, involving these defects, may be responsible for the existence and anomalous characteristics of the incommensurate phases observed in insulating perovskites.     

含缺陷的二维CuI光电性质的第一性原理计算

基于密度泛函理论计算了本征缺陷时二维CuI的光电特性,分析了能带结构以及复介电函数.本征2D CuI的带隙值为1.56 eV,为直接带隙半导体;I和Cu缺陷的引入使2D CuI的带隙值小,Cu缺陷的引入并未改变2D CuI的带隙方式,而I缺陷的引入使2D CuI变为间接带隙半导体.光学性质计算结果表明本征2D CuI的静介电函数为2.47, I缺陷的引入对2D CuI的静介电函数影响较小,但是在Cu缺陷时2D CuI的静介电函数急剧增大.     

Mechanical properties and defect chemistry

A brief overview of changes in mechanical properties of solids driven by the chemistry of point defects is given. Two major types of effects are considered: direct effects caused by non-interacting point defects and collective effects induced by interacting point defects. The first group includes (1) changes in the linear dimensions of a solid in response to a change in defect concentration and (2) stress induced due to an inhomogeneous distribution of point defects, a so-called chemical stress. The second group includes (1) defect order–disorder transitions accompanied by self-strain and (2) deviations from linear elastic behavior due to the dissociation/association of point defects. All of the above become important if the concentration of point defects is very high (above 10²¹ cm^− 3). These effects may lead to significant anomalies in mechanical properties: spontaneous stress and strain and changes in elastic constants. These effects may significantly affect the application of materials with a large concentration of point defects.     

含孔缺陷石墨烯纳米条带的电学特性研究

本文系统地研究了不同形状(三方、四方及六方) 的孔缺陷对锯齿形石墨烯纳米条带电学特性的影响. 结果表明: 孔缺陷形状对于石墨烯纳米条带的电导及电流特性影响显著, 其可能源于不同形状的孔缺陷边界对于电子散射的不同; 另外, 当缺陷悬挂吸附氢或氮原子, 将引起孔缺陷形状改变, 因此不同孔缺陷吸附对于石墨烯纳米条带的电学特性的影响也各不相同. 本研究将为石墨烯基电子器件失效分析及石墨烯孔结构器件设计提供有价值的理论指导. 关键词： 石墨烯 孔缺陷 电学特性     

Modeling dislocation — segment length distributions

The influence of intermolecular interaction between point defects, which are moving pinning points for dislocations, on the length distribution of dislocation segments is discussed. The distribution function is analyzed by Monte Carlo numerical modeling. It is shown that a length distribution can be described in the absence of external stresses by an exponential function that may differ from the Köhler function at high defect concentrations. Intermolecular interaction of defects changes the distribution function, which, with time, also becomes nearly exponential, but with different values of the parameters.     

Numerical study of localization length in disordered graphene nanoribbons

In this work, we study quantum transport properties of a defective graphene nanoribbon (DGNR) attached to two semi-infinite metallic armchair graphene nanoribbon (AGNR) leads. A line of defects is considered in the GNR device with different configurations, which affects on the energy spectrum of the system. The calculations are based on the tight-binding model and Green’s function method, in which localization length of the system is investigated, numerically. By controlling disorder concentration, the extended states can be separated from the localized states in the system. Our results may have important applications for building blocks in the nano-electronic devices based on GNRs.     

Deep Level Transient Spectroscopy of Defects in High-Energy Light-Particle Irradiated Si

The authors review what has been learned concerning the electrical and annealing properties of point defects in high-energy electron or proton irradiated Si from deep level transient spectroscopy (DLTS). The authors have focused mainly on the properties of electron traps, and to a lesser extent on the properties of hole traps. In addition to an in-depth discussion of hydrogen-related defects in Si, this review article provides a brief tutorial on ion-solid interactions and the theory underlying DLTS. The authors also provide a few examples of the power of high resolution Laplace DLTS in analyzing radiation induced defects. The collection of results gathered in this article may provide the fundamental information for successful defect engineering in light-particle irradiated Si.     

First-principles study of stability of point defects and their effects on electronic properties of GaAs/AlGaAs superlattice

When the GaAs/AlGaAs superlattice-based devices are used under irradiation environments, point defects may be created and ultimately deteriorate their electronic and transport properties. Thus, understanding the properties of point defects like vacancies and interstitials is essential for the successful application of semiconductor materials. In the present study, first-principles calculations are carried out to explore the stability of point defects in GaAs/Al_0.5Ga_0.5As superlattice and their effects on electronic properties. The results show that the interstitial defects and Frenkel pair defects are relatively difficult to form, while the antisite defects are favorably created generally. Besides, the existence of point defects generally modifies the electronic structure of GaAs/Al_0.5Ga_0.5As superlattice significantly, and most of the defective SL structures possess metallic characteristics. Considering the stability of point defects and carrier mobility of defective states, we propose an effective strategy that Al_As, Ga_As, and Al_Ga antisite defects are introduced to improve the hole or electron mobility of GaAs/Al_0.5Ga_0.5As superlattice. The obtained results will contribute to the understanding of the radiation damage effects of the GaAs/AlGaAs superlattice, and provide a guidance for designing highly stable and durable semiconductor superlattice-based electronics and optoelectronics for extreme environment applications.     

Edge States and magnetism in carbon nanotubes with line defects

We apply first-principles calculations to investigate the interplay between electronic and magnetic properties of carbon nanotubes with line defects. We consider three types of defects: lines of C--O--C epoxy groups, and defects resulting from the substitution of the oxygen atoms by CH2 or C2H4 divalent radicals. We find that the line defects behave as pairs of coupled graphene edge states, and a variety of electronic and magnetic ground states is predicted as a function of defect type, nanotube diameter, and a possibly applied transverse electric field.     

Strain-gradient-induced polarization in SrTiO3 single crystals

Piezoelectricity is inherent only in noncentrosymmetric materials, but a piezoelectric response can also be obtained in centrosymmetric crystals if subjected to inhomogeneous deformation. This phenomenon, known as flexoelectricity, can significantly affect the functional properties of insulators, particularly thin films of high permittivity materials. We have measured strain-gradient-induced polarization in single crystals of paraelectric SrTiO3 as a function of temperature and orientation down to and below the 105 K phase transition. Estimates were obtained for all the components of the flexoelectric tensor, and calculations based on these indicate that local polarization around defects in SrTiO3 may exceed the largest ferroelectric polarizations. A sign reversal of the flexoelectric response detected below the phase transition suggests that the ferroelastic domain walls of SrTiO3 may be polar.     

Compositional and electrical properties of line and planar defects in Cu(In,Ga)Se2 thin films for solar cells – a review

The present review gives an overview of the various reports on properties of line and planar defects in Cu(In,Ga)(S,Se)₂ thin films for high‐efficiency solar cells. We report results from various analysis techniques applied to characterize these defects at different length scales, which allow for drawing a consistent picture on structural and electronic defect properties. A key finding is atomic reconstruction detected at line and planar defects, which may be one mechanism to reduce excess charge densities and to relax deep‐defect states from midgap to shallow energy levels. On the other hand, nonradiative Shockley–Read–Hall recombination is still enhanced with respect to defect‐free grain interiors, which is correlated with substantial reduction of luminescence intensities. Comparison of the microscopic electrical properties of planar defects in Cu(In,Ga)(S,Se)₂ thin films with two‐dimensional device simulations suggest that these defects are one origin of the reduced open‐circuit voltage of the photovoltaic devices. (© 2016 WILEY‐VCH Verlag GmbH &Co. KGaA, Weinheim)     

The superconducting transition temperature of niobium carbide single crystals after implantation of light elements

This overview outlines some basic properties of defects in insulators and describes experimental techniques by which these defects may be characterized. Then the production of defects by various types of particle irradiation is discussed. Finally some discussion is presented of the potential device application of defective crystals, including tunable colour centre lasers, miniaturised optical circuitry and neutron dosimetry.     

Polycrystalline graphene: Atomic structure,energetics and transport properties

Recent experimental investigations show that large-area samples of graphene tend to be polycrystalline. Physical properties of such samples are strongly affected by the presence of intrinsic topological defects of polycrystalline materials—dislocations and grain boundaries. This article reviews recent progress in understanding dislocations and grain boundaries in graphene. First, a systematic approach towards constructing topological defects in graphene is introduced. Then, the review discusses the formation energies of these defects, stressing the dramatic stabilization of dislocations and small-angle grain boundaries in graphene due to the two-dimensional nature of this material. Finally, the electronic transport properties of polycrystalline graphene are considered, showing that topological defects may present novel opportunities towards engineering electronic devices based on graphene.     

Anderson localization in carbon nanotubes: defect density and temperature effects

The role of irradiation induced defects and temperature in the conducting properties of single-walled (10, 10) carbon nanotubes has been analyzed by means of a first-principles approach. We find that divacancies modify strongly the energy dependence of the differential conductance, reducing also the number of contributing channels from two (ideal) to one. A small number of divacancies (5-9) brings up strong Anderson localization effects and a seemly universal curve for the resistance as a function of the number of defects. It is also shown that low temperatures, about 15-65 K, are enough to smooth out the fluctuations of the conductance without destroying the exponential dependence of the resistivity as a function of the tube length.     

Geometrical optics limit of phonon transport in a channel of disclinations

The presence of topological defects in a material can modify its electrical, acoustic or thermal properties. However, when a group of defects is present, the calculations can become quite cumbersome due to the differential equations that can emerge from the modeling. In this work, we express phonons as geodesics of a 2 + 1 spacetime in the presence of a channel of dislocation dipoles in a crystalline environment described analytically in the continuum limit with differential geometry methods. We show that such a simple model of 1D array of topological defects is able to guide phonon waves. The presence of defects indeed distorts the effective metric of the material, leading to an anisotropic landscape of refraction index which curves the path followed by phonons, with focusing/defocusing properties depending on the angle of the incident wave. As a consequence, using Boltzmann transfer equation, we show that the defects may induce an enhancement or a depletion of the elastic energy transport. We comment on the possibility of designing artificial materials through the presence of topological defects.