Influence of the relative magnitude of the Jahn-Teller effect and level splitting in a cubic crystal field on the properties of the ground state of vacancy defects in semiconductors

The spatial structure of a vacancy and the properties of its electronic energy levels in a semiconductor with a lattice possessing point symmetry T _d are considered for an arbitrary relationship between the Jahn-Teller stabilization energy (associated with the F ₂ vibrational mode) and the t ₂-a ₁ splitting (Δ) caused by the cubic crystal field. The position of the minimum of the adiabatic potential and the distortion of the electronic density are calculated for the vacancy ground state for different relative values of Δ and coupling constants of the vacancy to the F ₂ vibrational mode. It is shown that, if the ground state of a carrier bound to a vacancy is a t ₂ state, the trigonal symmetry of the environment of the vacancy persists for any values of Δ, but the amount of displacements of atoms near the vacancy and the localization of the wave function of the bound carrier on the broken bond earmarked by the Jahn-Teller effect can depend heavily on Δ and are maximal at Δ → 0. This is also the case when the ground state of the vacancy is the a ₁ state, but the magnitude of Δ does not exceed a certain value, which is determined by the coupling constants and the elastic constant. The relation between Δ and the coupling constants is also shown to affect the properties of trigonal vacancy-shallow-donor complexes. For these complexes, calculations are performed of the dependence of the dipole direction determining the optical properties of the vacancy defect on the distortion of vacancy orbitals caused by the donor entering into the complex.     

Configuration vibronic mixing for a neutral vacancy in silicon and diamond

Configuration vibronic mixing is considered for a fully symmetric Jahn-Teller electronic term with orientation-degenerate terms (due to the distortion direction) including a correlation correction in a single-open-shell approximation. The approach is nonempirical and involves only linear vibronic coupling. The adiabatic potential is a multiwell one, because the different configurations involved in the exact Jahn-Teller term have different vibronic coupling with a lattice distortion. The stabilization energy, the frequencies of local lattice vibrations, the vibronic coupling parameter, and the energy barriers to migration and to distortion-axis reorientation are estimated for a neutral vacancy in silicon and diamond with allowance made for configuration vibronic coupling. The estimates agree with the results obtained by different experimental and theoretical methods for a wide range of properties associated with the Jahn-Teller effect.     

Vacancy at the Si(111) unreconstructed surface: Electron states and absence of the Jahn-Teller distortion

The electron states of a vacancy at the Si(111) surface are calculated by means of a tight-binding scheme. The results for a vacancy at the surface layer show one state of A_l symmetry below the surface dangling bond band, and another doubly degenerate state of E symmetry above it. The Fermi energy at an isolated vacancy remains fixed by the surface. This allows to derive two important consequences: i) The vacancy state is a neutral one as can be shown by integrating the local density of states up to the Fermi energy. ii) The electronic charge around the vacancy has got the whole surface point symmetry and therefore a Jahn-Teller effect is not induced.     

Irradiation effects in II-VI compounds

Abstract

A summary of published results on electron energy threshold measurements in II–VI compounds, and their interpretation in terms of damage on the metal and chalcogenide sublattices, is given. EPR results in irradiated II–VI compounds are also reviewed. These include the F⁺ center in ZnS; ZnO, and BeO and new results on the zinc vacancy (V) in ZnSe. For the zinc vacancy, optical absorption bands at 4680Å and 8850Å are identified with V^? and a band at 5000Å is tentatively assigned to V^?. The activation energy for anneal of the vacancy is measured to be 1.26±.06 eV, and this is tentatively identified as the activation energy for vacancy motion. An EPR spectrum produced in a 20.4 °K irradiation is tentatively identified as a zinc vacancy-interstitial pair. Complete annealing occurs for this defect in the range 60–100 °K.     

Effects of vacancy percentage on the energy gap of zigzag single-wall carbon nanotubes

The influence of vacancy percentage on the energy gap of zigzag single-wall carbon nanotube is investigated by the Green's function method in coherent potential approximation. Our probes for various kinds of zigzag single-wall carbon nanotubes show that by increasing vacancy percentage the energy gap is also increased, so for metallic single-wall carbon nanotubes, a metallic to semi-metallic transition is occurred. However, any transition does not appear for semiconductor carbon nanotubes. So by controlling on concentration of vacancies, one can make a semiconductor SWCNT with a predetermined energy gap which is useful in nanoelectronic devices.     

Relaxed energy and structure of edge dislocation in iron

With modified analytical embedded-atom method and molecular dynamics simulation, this paper simulates the strain energy and the equilibrium core structure of a<100> edge dislocation in BCC metal iron on atomistic scale. In addition, the trapping effect of dislocation on vacancy is investigated as well. The results show that the equilibrium dislocation core is quite narrow and has a C_2v symmetry structure. Calculated strain energy E_s of the dislocation is a linear function of ln (R/2b) while R≥5.16 Å (1 Å=0.1 nm), in excellent agreement with the elasticity theory prediction. Determined core radius and energy are 5.16 Å and 0.62 eV/Å, respectively. The closer the vacancy to the dislocation line is, the lower the vacancy formation energy is, this fact implies that the dislocation has a trend to trap the vacancy, especially for a separation distance of the vacancy from dislocation line being less than two lattice constants.     

半氢化石墨烯与单层氮化硼复合体系的电子结构和磁性的调控

采用密度泛函理论第一性原理的PBE-D_2方法,对半氢化石墨烯与单层氮化硼(H-Gra@BN)复合体系的结构稳定性、电子性质和磁性进行了系统的研究.计算了六种可能的堆叠方式,结果表明:H-Gra@BN体系的AB-B构型是最稳定的,为铁磁性半导体,上、下自旋的带隙分别为3.097和1.798 e V;每个物理学原胞具有约1μB的磁矩,该磁矩主要来源于由未氢化的C_2原子的贡献;在z轴方向压应力的作用下,最稳的H-Gra@BN体系的电子性质由磁性半导体转变为半金属,再转变为非磁性金属;预测了一种能方便地通过应力调控电子性质和磁性质的新型材料,有望应用在纳米器件以及智能建筑材料等领域.     

Field penetration and band bending near semiconductor surfaces in high electric fields

The existing theory of band bending in the surface space charge region of semiconductors is adapted to problems in field emission, field ionization and field evaporation. The surface field in the space charge layers of semiconductors appropriate for these phenomena ranges from ~10^?2 V/Å to a few 10^?1 V/Å, similar to those encountered in many interface phenomena involving semiconductors. We found that the surface potential resulting from band bending may amount to a few eV. The field penetrates ~10 Å into the semiconductor surface for intrinsic cases, and ~200Å for an n-type semiconductor in a positive field, or for a p-type semiconductor in a negative field. Both the surface potential and the field penetration will affect significantly the electronic properties of the near surface layers. In particular, the photon adsorption edge will be shifted toward the red by the field penetration effect.     

电荷俘获存储器数据保持特性第一性原理研究

本文研究HfO₂掺入Al替位Hf杂质和氧空位共同掺杂对电荷俘获型存储器存储特性的影响. HfO₂作为高介电常数材料由于具有缩小器件尺寸、提高器件性能等优势, 被广泛用于CTM的俘获层. 采用MS和VASP研究了HfO₂俘获层中掺入Al对氧空位形成能的影响. 同时计算了两种缺陷在不同距离下的相互作用能. 计算结果表明在HfO₂中掺入Al使得氧空位的形成能降低, 并且三配位氧空位的形成能比四配位氧空位的形成能降低的更多. 通过研究Al和三配位氧空位两种缺陷间不同距离的三种情况, 计算结果表明当缺陷间距为2.107 Å时, 体系的电荷俘获能最大; 量子态数最多; 布居数最小、Al–O键最长. 通过研究三种体系写入空穴后键长的变化, 得出当缺陷间距为2.107 Å时, 写入空穴后体系的Al–O键长变化最小. 以上研究结果表明, 掺入Al后可以有效提高电荷俘获型存储器的数据保持能力. 因而本文的研究为改善电荷俘获型存储器数据保持特性提供一定的理论指导.     

Generation of superthermal plasma flows in current sheets

The profiles of the He II 3203 Å and He II 4686 Å spectral lines of helium ions have been detected and analyzed. Using these data, the processes of acceleration and heating of a plasma in current sheets that are formed in magnetic configurations with X-type singular lines have been analyzed. The generation of plasma flows with energies of 400–1300 eV, which are much higher than the thermal energy of ions, has been revealed. The acceleration of the plasma induced by Ampere forces is likely spatially inhomogeneous, which should lead to shear plasma flows in a current sheet.     

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.     

Athermal migration of vacancies in iron and copper induced by electron irradiation

Abstract

Irradiation with high-energy particles induces athermal migration of point defects, which affects defect reactions at low temperatures where thermal migration is negligible. We conducted molecular dynamics simulations of vacancy migration in iron and copper driven by recoil energies under electron irradiation in a high-voltage electron microscope. Minimum kinetic energy required for migration was about 0.8 and 1.0 eV in iron and copper at 20 K, which was slightly higher than the activation energy for vacancy migration. Around the minimum energy, the migration succeeded only when a first nearest neighbour (1NN) atom received the kinetic energy towards the vacancy. The migration was induced by higher kinetic energies even with larger deflection angles. Above several electron-volts and a few 10s of electron-volts, vacancies migrated directly to 2NN and 3NN sites, respectively. Vacancy migration had complicated directional dependence at higher kinetic energies through multiple collisions and replacement of atoms. The probability of vacancy migration increased with the kinetic energy and remained around 0.3–0.5 jumps per recoil event for 20–100 eV. At higher temperatures, thermal energies slightly increased the probability for kinetic energies less than 1.5 eV. The cross section of vacancy migration was 3040 and 2940 barns for 1NN atoms in iron and copper under irradiation with 1.25 MV electrons at 20 K: the previous result was overestimated by about five times.     

Vacancies in fully hydrogenated boron nitride layer: implications for functional nanodevices

Using density functional theory, a series of calculations of structural and electronic properties of hydrogen vacancies in a fully hydrogenated boron nitride (fH‐BN) layer were conducted. By dehydrogenating the fH‐BN structure, B‐terminated vacancies can be created which induce complete spin polarization around the Fermi level, irrespective of the vacancy size. On the contrary, the fH‐BN structure with N‐terminated vacancies can be a small‐gap semiconductor, a typical spin gapless semiconductor, or a metal depending on the vacancy size. Utilizing such vacancy‐induced band gap and magnetism changes, possible applications in spintronics are proposed, and a special fH‐BN based quantum dot device is designed. (© 2012 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

The molecular dynamic study of anharmonic effects at Cu(111) and Ag(111) surfaces in the presence of Cu- and Ag-trimer island

The molecular dynamics (MD) technique based on semi-empirical potentials, is used to carry out the diffusion of Cu- and Ag-trimer on Cu- and Ag(111) surface at 300, 500 and 700 K temperatures. The constant energy MD simulation elaborates the anharmonic effects at the surface such as fissures, dislocations and vacancy creation, in the presence of island. The fissures and dislocations formed are in the range of 1.5–4 Å and 1–7 Å, respectively, from the island's position. The Cu and Ag islands both diffuse easily on Cu(111) surface, manipulate that the trend of diffusion is faster on Cu surface as compared to Ag surface. The process of breaking and opening of the island has also been observed. Moreover, a surface atom popped-up at 700 K by creating a vacancy near the Cu island on Ag surface. The rate of diffusion increases with the increase in temperature, both for homo- and hetero-cases.     

A possible correlation between a Jahn-Teller coupling and a Raman scattering

It has been shown how the Raman line of a degenerate vibration can be caused by a vibronic coupling in a degenerate electronic excited state. Such a vibronic coupling is known to cause a distortion in the equilibrium conformation of the molecule (Jahn-Teller distortion) from the symmetrical conformation, and the Raman scattering tensor is found to be calculated by the use of the amount (δ) of this distortion as an empirical parameter. It has been suggested that some of the Raman lines for the degenerate stretching vibrations, which become stronger with the exciting frequency, in some molecules, are caused by such Jahn-Teller couplings. For the intensity of the Raman line at 887 cm^?1 of the degenerate stretching vibration of chromate anion, a slightly more detailed examination has been made, and the amount of the Jahn-Teller distortion in a $\text{B}\text{?}$ (T₂) electronic state has been estimated to be 0.2₀ Å amu^1/2 along the normal coordinate of this vibration.     

Effects of various defects on the electronic properties of single-walled carbon nanotubes: A first principle study

The geometries,formationenergies and electronic band structures of （8, 0） and （14, 0） singlewailed carbon nanotubes （SWCNTs） with various defects, inehlding vaeaney, Stone-Wales defect, and octagon pentagon pair defect, have been investigated within the framework of the density- huictional theory （DFT）, and the influence of the concentration within the same style of deflect on the physical and chenfical properties of SWCNTs is also studied. The results suggest that the existeilcc of vacancy and octagon-pentagon pair deflect both reduce the band gap, whereas the SW- defect induces a band gap opening in CNTs. More int, erestingly, the band gaps of （8, 0） and （14, 0） SWCNTs eonfigurations with two octagon pentagon pair defect presents 0.517 eV and 0.163/eV, which arc a little smaller than the perfectt CNTs. Furthermore, with the concentration of defects increasing, there is a decreasing of band ga.p making the two types of SWCNTs change from a semiconductor to a metallic conductor.     

Protein deposition on field-emitter tips and its removal by UV radiation

Protein deposition on field-emitter tips has been examined using Transmission Electron Microscopy to view the protein coated tip profile. A single layer of adsorbed protein is barely if at all detectable, but double and triple layers produced by the immunologic reaction can be directly observed. As a result, the thickness and morphology of antigen-antibody layers has been directly observed for the first time. Tips exposed first to Bovine Serum Albumin (BSA) and then to anti-BSA rabbit serum are covered with a reasonably uniform, double protein layer ≈130 Å thick. This layer can be built-up to a triple layer ≈275 Å thick by additional exposure to anti-rabbit IgG goat serum. Surface tension forces during the drying process which follows protein deposition appear to affect the thickness and morphology of the protein layers. The oxidation and subsequent change in the morphology of a protein layer exposed to ultraviolet radiation has also been observed using TEM. The destruction of a triple protein layer at a rate of ≈0.5 Å/s is observed for tungsten tips exposed to ≈6 W of UV radiation from a high-pressure mercury arc in laboratory ambient. These results are compared to those obtained from a simple, visual test for protein layer adsorption in which submonolayer coverages of protein can be detected with the unaided eye.     

Theoretical investigation of structural and optical properties of semi-fluorinated bilayer graphene

We have studied the structural and optical properties of semi-fluorinated bilayer graphene using density functional theory. When the interlayer distance is 1.62 , the two graphene layers in AA stacking can form strong chemical bonds.Under an in-plane stress of 6.8 GPa, this semi-fluorinated bilayer graphene becomes the energy minimum. Our calculations indicate that the semi-fluorinated bilayer graphene with the AA stacking sequence and rectangular fluorinated configuration is a nonmagnetic semiconductor(direct gap of 3.46 e V). The electronic behavior at the vicinity of the Fermi level is mainly contributed by the p electrons of carbon atoms forming C=C double bonds. We compare the optical properties of the semifluorinated bilayer graphene with those of bilayer graphene stacked in the AA sequence and find that the semi-fluorinated bilayer graphene is anisotropic for the polarization vector on the basal plane of graphene and a red shift occurs in the [010]polarization, which makes the peak at the low-frequency region located within visible light. This investigation is useful to design polarization-dependence optoelectronic devices.