Sharif Digital Repository

In this paper, some important circuit parameters of a monolayer armchair graphene nanoribbon (GNR) field effect transistor (GNRFET) in different structures are studied. Also, these structures are Ideal with no defect, 1SVGNRFET with one single vacancy defect, and 3SVsGNRFET with three SV defects. Moreover, the circuit parameters are extracted based on Semi Classical Top of Barrier Modeling (SCTOBM) method. The I-V characteristics simulations of Ideal GNRFET, 1SVGNRFET and 3SVsGNRFET are used for comparing with SCTOBM method. These simulations are solved with Poisson-Schrodinger equation self-consistently by using Non- Equilibrium Green Function (NEGF) and in the real space approach. The... 

Providing solar hydrogen as a clean energy resource is one of the human challenges for future. Controlling oxygen vacancies as well as surface morphology in metal oxide semiconductors enables developing PEC H2production in some understood ways. Here, the influence of simple change in annealing atmosphere, air and pure oxygen, on photoresponse of nanocrystalline WO3has been studied completely. Results revealed that such slight change in annealing procedure increases effective surface interface and donor density by 77 and 72%, respectively. These effects and also retarding recombination of photogenerated electro-hole pair resulted in photocurrent enhancement under solar like illumination more... 

Semiconductor-based photocatalysis is an efficient approach for degradation of organic pollutants. In this context, ZnO/g-C3N4 composite nanofibers containing carbonaceous species with different concentrations of g-C3N4 nanosheets (x = 0.25, 0.5, 1, 2, 10 wt%) noted as ZnO/carbon/(x wt%) g-C3N4 are prepared by electrospinning technique. For preparation of the composite nanofibers, bulk g-C3N4 is exfoliated to nanosheets, and then it is mixed with polyvinyl alcohol and appropriate zinc acetate content followed by electrospinning process. Thermal annealing of the as spun zinc acetate/poly(vinyl alcohol)/g-C3N4 nanosheets sample under N2 atmosphere leads to the formation of carbonaceous species... 

Carbon nanotube (CNT)-reinforced polymer composites have attracted great attention due to their exceptionally high strength. Their high strength can be affected by the presence of defects in the nanotubes used as reinforcements in practical nanocomposites. In this article, a new three-phase molecular structural mechanics/finite element (MSM/FE) multiscale model is used to study the effect of CNT vacancy defects on the stability of single-wall (SW) CNT-polymer composites. The nanotube is modeled at the atomistic scale using MSM, whereas the interphase layer and polymer matrix are analyzed by the FE method. The nanotube and polymer matrix are assumed to be bonded by van der Waals interactions... 

This study demonstrates the glucose-template assisted synthesis of hydrogen-treated Pt: TiO2/WO3 composites, and their round-the-clock photoactivity towards methanol (MeOH) degradation under light illumination and in dark. XRD indicated increasing rutile fraction in TiO2 as a function of template removal, WO3 crystallinity and H2 treatment process. The presence of oxygen vacancies in WO3 was confirmed by XPS. Lower recombination rate and higher surface area were observed in the optimized H2-Pt-G:TiO2/WO3 catalyst. The presence of oxygen vacancies and optical enhancements due to the synergistic interactions of the multi-system (TiO2, WO3 and Pt) extended the visible light absorption of the... 

Despite the wide application ranges of TiO2, the precise explanation of the charge transport dynamic through a mixed crystal phase of this semiconductor has remained elusive. Here, in this research, mixed-phase TiO2 nanotube arrays (TNTAs) consisting of anatase and 0-15% rutile phases has been formed through various annealing processes and employed as a photoelectrode of a photovoltaic cell. Wide ranges of optoelectronic experiments have been employed to explore the band alignment position, as well as the depth and density of trap states in TNTAs. Short circuit potential, as well as open circuit potential measurements specified that the band alignment of more than 0.2 eV exists between the... 

Because of the possibility of various types of vacancies in cementite due to its crystalline structure, the focus of this paper was only on vacancies. In this regard, the formation energies of single, two, three and four vacancies of over than 120 different cases were calculated using first-principles method. For the case of single vacancy, the results were in three values of ~1.63, 1.39 and 0.78 eV according to iron vacancies at general positions, iron vacancies located on mirror planes and carbon vacancies in the interstitial positions, respectively. The results for the case of two, three and four vacancies were between from 2.10 to 3.34 eV, from 3.92 to 5.10 eV and from 4.77 to 6.33 eV,... 

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... 

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... 

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 relationship between unpaired electron delocalization and nearest-neighbor atomic relaxations in the vacancies of diamond has been determined in order to understand the microscopic reason behind the neighboring atomic relaxation. The Density Functional Theory (DFT) cluster method is applied to calculate the single-electron wavefunction of the vacancy in different charge states. Depending on the charge and spin state of the vacancies, at outward relaxations, 84-90% of the unpaired electron densities are localized on the first neighboring atoms. The calculated spin localizations on the first neighboring atoms in the ground state of the negatively charged vacancy and in the spin quintet... 

Single electron wavefunction of a vacancy in diamond lattice has been calculated in different symmetric configurations of the nearest neighbor (NN) atoms. We used ab initio density functional theory (DFT) and unrestricted Hartree-Fock (UHF) cluster methods. The variation of electron or spin localization on NN atoms have been investigated with respect to the lattice relaxation in the ground state of the neutral and negatively charged vacancy. Calculated variations are not symmetric with respect to the sign of the lattice relaxation. We obtain about 90% localization for electronic charge and spin density for the neutral and negatively charged vacancy, respectively. This is in good agreement... 

In this paper, by using first-principle density functional theory (DFT) combined with non-equilibrium Green's function (NEGF), thermally induced spin current in zigzag and armchair Antimonene Nanoribbon (SbNR) is investigated. Also, we obtain higher spin current in Armchair nanoribbon (ANR) than zigzag nanoribbon (ZNR), because the start energy of transmission for ANR is closer to the Fermi level than ZNR. The results show that the device has a perfect spin Seebeck effect under temperature difference without gate voltage or bias voltage. For the ANR configuration, the competition between spin up holes and spin down electrons leads to negative differential behavior of charge current, which is... 

In this research, the potential of bismuth chromate (BCO), a new bismuth-based semiconductor belongs to the family of Bi2XO6 (X = Mo, W, or Cr), was introduced by a novel 1D/2D structure consist of BCO nanobelts and N2-freezed ultra-wrinkled graphitic carbon nitride (N–CN) nanosheets. To enhance intimate contact between BCO and N–CN (BCO/N–CN composite), surface oxygen vacancy (VO) was created as an efficient electron transfer highway using a simple alkaline-treatment-assisted method. Various characterization techniques, including XRD, FT-IR, EPR, FE-SEM, TEM, BET, DRS, PL, EIS, and photocurrent transient analyses were conducted to elucidate the physicochemical aspects of catalysts. The... 

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  

The local buckling behavior of perfect/defective and single/multi-walled carbon nanotubes (CNTs) under axial compressive forces has been investigated by the molecular dynamics approach. Effects of different types of defects including vacancy and Stone-Wales (SW) defects and their configurations on CNTs with different chiralities at room temperature are studied. Results show that defects largely reduce the buckling stress and the ratio of immediate reduction in buckling compressive stress of the defective CNT to the perfect one, but have little influence on their compressive elastic modulus. SW defects usually reduce the mechanical properties more than vacancy defects, and zigzag CNTs are... 

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... 

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... 

A mechanochemical method was applied to prepare bismuth oxybromide (BiOBr) nanoplates using bismuth nitrate pentahydrate and potassium bromide for 15 (A15), 30 (A30) and 60 (A60) minutes. Scanning electron microscopy studies showed that all the products were comprised of nanoplates. Aggregated nanoplates along with microblocks were observed for A15 and A30 and the entire morphology was not homogenous. The morphology of A60 was uniform and consisted of thin and isolated nanoplates. Evaluation of the X-ray diffraction patterns showed that the purity and crystallinity of the products improved by increasing the milling time. The energy dispersive X-ray analysis confirmed the high purity of 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...