Sharif Digital Repository

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... 

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... 

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... 

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... 

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... 

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 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 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... 

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... 

Using the first-principles procedure of density-functional-theory within tight-binding approximation and nonequilibrium Green's function formalism, this paper reports on the impact of vacancy defects on the structural, electronic and transport properties of hydrogen-passivated graphene atomic sheet. After the introduction of vacancy defects in graphene atomic sheet passivated with hydrogen atoms, apart from increase in band gap, a suppression is noted in the intensity of transmission channels and density of states arising from the long array deformations of the graphene sheet and a corresponding shift of the Fermi level. This in turn decreases the conductance of the defected graphene atomic... 

Recently, aluminum titanate (Al2TiO5)-based nanostructures have been proved to serve as an efficient photocatalytic material with satisfactory photodegradation capacity. In this study, the citrate sol–gel method was used to synthesize these nanostructures and inspect the significant impacts of nitrogen-doping-originated crystalline defects on their photocatalytic performance in some details for the first time. The results indicated that the penetration of nitrogen atoms into AT crystal lattice, depending on the nitriding time and temperature, can induce a great deal of the residual stress and result in propagating the existing cracks and breaking down the particles. The XPS and FTIR results... 

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... 

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 nanotubes (CNTs) are promising candidates for high-resolution mass nanosensors owing to their unique vibrational behavior. The structural characteristic (e.g. defect type and density) and working temperature have a significant effect on the natural frequency of CNT-based sensors. Herein, a stochastic approach based on novel finite element and molecular mechanics simulations is implemented to model the effect of temperature and structural characteristics of single-wall CNTs including defects (vacancy defect with different densities) and chirality (zigzag and armchair) on their vibrational behavior. The results show that the vacancy defects exert a significant deterioration of the... 

A novel method of oxide semiconductor nanoparticle synthesis is proposed based on high-voltage, high-current electrical switching discharge (HVHC-ESD). Through a subsecond discharge in the HVHC-ESD method, we successfully synthesized zinc oxide (ZnO) nanorods. Crystallography and optical and electrical analyses approve the high crystal-quality and outstanding optoelectronic characteristics of our synthesized ZnO. The HVHC-ESD method enables the synthesis of ZnO nanorods with ultraviolet (UV) and visible emissions. To demonstrate the effectiveness of our prepared materials, we also fabricated two UV photodetectors based on the ZnO nanorods synthesized using the subsecond HVHC-ESD method. The... 

The search for cathode materials with fast oxygen reduction reaction (ORR) catalytic activities and high ionic conductivity is the key obstacle to SOFCs commercialization and its operation at low temperatures. In order to search for a cathode with enhanced catalytic functionality, herein we report a single-phase CoFe2O4 (CFO) and CoGd0.2Fe1.80O4 (CGFO), which can be employed as an active cathode to improve electrocatalytic ORR functionalities at low temperature. It is found that CGFO having enriched oxygen vacancies exhibits the least polarization resistance (RP) of 0.42 Ωcm2 compared to the pure CFO which shows polarization resistance of 0.56 Ω cm2 under H2/air conditions. Furthermore,...