Sharif Digital Repository

The p-wave hybridization in graphene present a distinct class of Kondo problem in pseudogap Fermi systems with bath density of states (DOS) ρ0(ε) ∝ |ε|. The peculiar geometry of substitutional and hollow-site ad-atoms, and effectively the vacancies allow for a p-wave form of momentum dependence in the hybridization of the associated local orbital with the Dirac fermions of the graphene host which results in a different picture than the s-wave momentum independent hybridization. For the p-wave hybridization function, away from the Dirac point we find closed-form formulae for the Kondo temperature TKwhich in contrast to the s-wave case is non-zero for any value of hybridization strength V of... 

The paper deals with investigation of the effects of vacancy defects on the pull-in behaviors of the carbon nanotubes. The influences of single, double and triple vacancies in different peripheral and longitudinal positions are studied. The results reveal that the vacancy defects drastically reduce the pull-in charge because they weaken the nanostructure. Moreover, the effects of residual stresses on the pull-in and vibrational properties of the carbon nanotubes are scrutinized. The influences of the angular deviations from the parallel positions of the CNT and ground plate during the fabrication process are also reported. Copyright  

Effects of introducing two monovacancies in bilayer graphene are investigated by using spin-polarized density functional theory. Each layer of bilayer graphene has a monovacancy. Two different classifications are studied, namely, AA and AB. In AA category, vacancies in upper layer and lower layer are chosen from the same sublattices (A or B). However, in AB category, vacancies are selected from the different sublattices (A and B). Two different structures of every classification are examined in order to investigate the effects of two monovacancies on structural, electronic, and magnetic properties of bilayer graphene. Structural optimization reveals that introducing a monovacancy in every... 

Novel ZnO-carbon and ZnO nanofibers were fabricated by electrospinning of polymer precursor followed by subsequent annealing in nitrogen and air, respectively. Field emission scanning electron microscopy (FESEM) and X-ray diffraction (XRD) indicated the smooth and beadless nanofibers with wurtzite crystal structure. X-ray photoelectron spectroscopy (XPS) showed the presence of oxygen vacancies (VO) and chemisorbed O2 on the surface of the samples. Band gap narrowing of the ZnO-carbon nanofibers in comparison to ZnO were measured by diffuse reflectance spectroscopy (DRS). Photo-degradation of azo dye under the UV and visible light was evaluated and ZnO-carbon showed an enhancement in... 

In this study, we explore resonance-enhanced optical absorption in Ta 3N5 photoanodes for water splitting. By using a reflecting Pt back-contact and appropriate Ta3N5 film thickness, the resonance frequency can be tuned to energies just above the bandgap, where the optical absorption is normally weak. The resonance results in a significant improvement in the photoanode's incident photon-to-current efficiency. The Ta3N5 films are made by high-temperature nitridation of Ta2O5. The nitridation time is found to be critical, as extended nitridation result in the formation of nitrogen vacancies through thermal reduction. These insights give important clues for the development of efficient... 

The energetics and kinetic energy barriers of vacancy/atom exchange in a 37-atom truncated octahedron Ag-Pt binary cluster in the Ag-rich range of compositions are investigated via a first-principles atomistic approach. The energy of the local minima obtained considering various distributions of a single vacancy and a few Pt atoms within the cluster and the energy barriers connecting them are evaluated using accurate density-functional calculations. The effects of the simultaneous presence of a vacancy and Pt atoms are found to be simply additive when their distances are larger than first-neighbors, whereas when they can be stabilizing at low Pt content due to the release of strain by the... 

Using a generalized Hubbard Hamiltonian, many-electron wavefunctions of negatively charged (NV -) and neutral nitrogen-vacancy (NV 0) centers in diamond were calculated. We report the effect of symmetric relaxation of surrounding atoms on the spin density, calculated from the many electron wavefunctions in the ground and excited states. We evaluated the error, that, arises in estimation of spin density when lattice relaxation effect is neglected in Electron Paramagnetic Resonance experiment and showed that the ground state spin density distribution is accessible in outward relaxations. The computed oscillator strengths give a higher efficiency for the 1.945 eV photoluminescence (PL) line of... 

A simplified model based on cohesive energy is proposed to estimate the formation energy of Schottky vacancies (VFE) in free-standing metal nanoparticles with BCC and FCC crystal structures. To study the effect of particle size and shape, the surface energy, elastic contraction and average coordination number of particles at the surface and core was considered. It is shown that the energy of vacancy formation in FCC nanoparticles increases with decreasing the size while the effect of particle shape (sphere, cubic and icosahedral) is marginal. In spite of this behavior, BCC nanoparticles exhibit a critical particle size at around 25 Å, at which a minimum VFE is attained. Additionally, the... 

Carbon nanostructures such as carbon nanotubes (CNTs) and graphene sheets have attracted great attention due to their exceptionally high strength and elastic strain. These extraordinary mechanical properties, however, can be affected by the presence of defects in their structures. When a material contains multiple defects, it is expected that the stress concentration of them superposes if the separation distances of the defects are low, which causes a more reduction of the strength. On the other hand, it is believed that if the defects are far enough such that their affected areas are distinct, their behavior is similar to a material with single defect. In this article, molecular dynamics... 

Bismuth ferrite, BiFeO 3, is almost the only material that is simultaneously magnetic and a strong ferroelectric at room temperature. As a result it is the most investigated multiferroic material. In this study, bismuth ferrite thin films were deposited on silicon wafer (100) and glass by pulsed-laser deposition and their structural, optical, and electrical properties were measured. Our study indicates that Bi richness in these films can stimulate formation of oxygen vacancy in the system which in its turn leads to delocalization of carriers and a more intensified photoconductivity response. X-ray diffraction analysis revealed formation of BiFeO 3 (BFO), but it also showed formation of Bi 2O... 

Graphene nanoribbon field effect transistors are promising devices for beyond-CMOS nanoelectronics. Graphene is a semiconductor material with zero bandgap and its bandgap must be changed. One of the opening bandgap methods is using graphene nanoribbons. By applying a defect, there is more increase on band gap of monolayer armchair graphene nanoribbon field effect transistor. So, by applying more than one defect, we can reach to much more increase in bandgap of graphene nanoribbon field effect transistors (GNRFET). In this paper, double-gated monolayer armchair graphene nanoribbon field effect transistors (GNRFET) with one single vacancy (1SV) defect (so-called 1SVGNRFET)are simulated and... 

The two-sublattice nature of graphene lattice in conjunction with three-fold rotational symmetry, allows for the p-wave hybridization of the impurity state with the Bloch states of carbon atoms. Such an opportunity is not available in normal metals where the wave function is scalar. The p-wave hybridization function V (-k) appears when dealing with vacancies, substitutional adatoms and the hollow site impurities while the s-wave mixing on graphene lattice pertains only to the top site impurities. In this work, we compare the local moment formation in these two cases and find that the local moments formed by p-wave mixing compared to the s-wave one are robust against the changes in the... 

The formation and diffusion of a vacancy in a silver nanocluster are studied via a combination of first-principles and statistical mechanics simulations. A 38-atom truncated-octahedral (TO) arrangement and its homologue with 37 Ag atoms and one vacancy are considered, and density-functional calculations are performed to derive the energies of the local minima and the energy barriers connecting them. These data are then used as an input for a study of the system dynamics via a kinetic Monte Carlo algorithm, evaluating site occupancies, diffusion coefficient and equilibration time. It is found that vacancy formation and diffusion represents a viable path for atom-atom exchange in these... 

Titania thin film system containing noble metallic nanoparticles such as Au, Ag, and Cu have been prepared by utilizing radio frequency reactive magnetron cosputtering method. The structural and morphological properties of the thin films were characterized by X-ray diffraction (XRD) and atomic force microscopy (AFM). Surface chemical composition of the films was determined by X-ray photoelectron spectroscopy (XPS). Optical properties of the TiO 2 annealed films containing Au, Ag, and Cu metallic nanoparticles were investigated by UV-visible spectrophotometry showing surface plasmon resonance of the metals. The photocatalytic activity of all synthesized samples annealed at 600 °C in an Ar +... 

In this study a low-width MoS2 ribbon has been used for probing the electronic structure and local magnetic moment near vacancies. A theoretical study with the full-potential Density Functional Theory (DFT) approach (Wien2K code) have shown that when the dimension of MoS2 is reduced from 2-D to 1-D the nonmagnetic semi-conductor MoS2 becomes a magnetic conductor. Our study has shown that a vacancy on the S-edge with 50% coverage intensifies the magnetization of the edge of the MoS2 nanoribbon but such a vacancy on S-edge with 100% coverage causes this magnetic property to disappear. It is concluded that in both of them, there are positive or negative strong gradients of local magnetic moment... 

In the present work, characterization of the surface trenches and vacancies with Amplitude Modulation AFM (AM-AFM) using Molecular Dynamics (MD) is simulated and the effects of the tip shape on the resulting images are investigated. The simulated system includes a recently developed gold coated AFM probe which interacts with a sample including a surface trench or a single-atom vacancy. In order to examine the behavior of the above system, including different transition metals, a Molecular Dynamics (MD) simulation with Sutton-Chen (SC) interatomic potential is used. Special attention is dedicated to the study of tip geometry effects such as the tip apex radius, the tip cone angle, the probe... 

A model has been proposed to capture the complex strain rate effect on dynamic precipitation of GP zones in an age-hardenable aluminum alloy. The contributions of vacancies and dislocations to dynamically formed GP zones have been specified in the model. It has been demonstrated that the proposed model is capable for predicting the contribution of each dynamic precipitation mechanisms, accurately, which are acting during deformation. Furthermore, the vacancy and dislocation evolutions during deformation have been considered in this modeling. The effect of strain rate by considering different mechanisms of dynamic precipitation of GP zones has been studied and confirmed by experimental data...