Sharif Digital Repository

The designability of structures in a two-dimensional hydrophobic-polar (HP) pair contact lattice model in a wide range of intermonomer interaction parameters was studied by considering HP constraints. The designability of all structures was clarified by enumerating all sequences of length 20. Results confirm that changing the intermolecular interactions affects the structure designability and also chooses the search space of the native state but the set of HDSs is invariant  

Abstract: Although the band-gap in pure graphene is zero, the oxygenated graphene could have a considerable band-gap. The D/G peak intensity ratio is known as a measure of the size of sp3∕sp2 domains in graphene oxide (GO) sheets and determines the band-gap in GO sheets. Characterization results showed that the photoluminescence (PL) spectra of GO suspensions has a peak at ~604 nm and also the I(D)/I(G) intensity ratio of GO suspensions is 1.73. After reduction, a redshift appeared at PL spectrum (at 650 nm) and the I(D)/I(G) intensity ratio decrease to 1.26. Our results showed that the band-gap in GO is related to the I(D)/I(G) intensity ratio of GO suspensions and offers a mechanism for... 

Local density approximation (LDA) and Green function effective Coulomb (GW) calculations are performed to investigate the effect of electronic correlations on the electronic properties of both graphene and graphane. The size of band gap in graphane increases from 3.7 eV in LDA to 4.9 eV in GW approximation. By calculating maximally localized Wannier wave functions, we evaluate the necessary integrals to get the Hubbard U and the exchange J interaction from first principles for both graphene and graphane. Our ab-initio estimates indicate that in the case of graphene, in addition to the hopping amplitude t ∼ 2.8 eV giving rise to the Dirac nature of low lying excitations, the Hubbard U value... 

WO3-SiO2 compound thin films were deposited on glass substrates using the sol-gel method, and then all the samples were dried at 100 °C and annealed at 400 °C in air. The effect of WO3 concentration on the hydrophilicity of WO3-SiO2 compound films was studied for the first time and it was shown that the films containing 85 mol% of the concentration possessed a superhydrophilic surface without UV or visible irradiation. Optical properties of the films such as transmittance, reflectance and bandgap energy were investigated using a UV-visible spectrophotometer. According to atomic force microscopy, the surface ratio was maximized in 85 mol% concentration of WO3 similar to hydrophilicity.... 

We compare and contrast the physisorption behavior of imidazolium and butyltrimethylammonium based ionic liquids (ILs) on mono-vacant nitrogen and boron defective hexagonal boron nitride nanoflakes (h-BNNF) using M06-2X/cc-pVDZ level of theory. The presence of defects on the nanoflakes results in an increase in IL binding energy by ~ 1–27 kcal/mol partly due to the lowering of the energy band in the defective nanoflakes. Imidazolium based ILs adsorb energetically more favorably on h-BNNF-VB than on h-BNNF-VN while butyltrimethylammonium based ILs prefer to adsorb on h-BNNF-VN. Upon adsorption of imidazolium ILs on the nanoflakes, an increase in both HOMO and LUMO orbital energies is observed... 

CuMS2 (M=A1, In, Fe) ternary compounds were synthesized via the facile polyol method in autoclave. Depending on the functional groups of solvent and surfactant, the structure of the nanocrystals can be controlled in the form of wurtzite or chalcopyrite. The chalcopyrite structure was obtained when the precursors solved in the mixture of diethylene glycol, polyethylene glycol 600 and ammonium hydroxide. When the solvent was replaced by ethylene diamine, the wurtzite was obtained along with chalcopyrite (polytypism). The products were characterized by X-Ray Diffraction (XRD) for analysis of structural properties, Transmission Electron Microscopy (TEM) for studying morphological... 

The band gap offset is an effect of coordination numbers (CNs) of atom reduction at the edge of transversal cross-section of Silicon nanowires (SiNWs). In this paper, a hierarchical multi-scale technique is developed to model the edge effect on the band gap shift of SiNWs since the geometric effect is dominant in the energy gap due to the appearance of strain in the self-equilibrium state. The multi-scale model is performed based on the molecular dynamics approach and finite element method for the micro- (atomistic) and macro-scale levels, respectively. The Cauchy-Born (CB) hypothesis is used to relate the atomic positions to the continuum field through the deformation gradient. Finally, the... 

This paper proposes a novel, one-part, variable capacitor, using semi-conducting carbon nanotube (CNT). This variable capacitor works based on the change in the electronic structure of CNTs under applied voltage and deformations. Positive and negative charges are stored at both ends of a non-zero band gap nanotube which works as metallic electrodes in parallel plate capacitors. Also the neutral strip in the middle acts as the dielectric part of a conventional capacitor under the influence of an external electric field. Mechanical strains on carbon nanotube change its band gap energy and thus the length of neutral strip and charged regions. The lengths of these parts are primarily dependent... 

Electrical properties and electronic structure of Bi1-xCa xFe1-yMnyO3-δ grown by pulsed-laser deposition on BaTiO3/SiO2/Si substrate were investigated. Results showed that Ca has drastic effect on symmetry of crystal and electrical poperties of BiFeO3. On the other hand, Mn revealed to have more radical effect on optical properties and energy gap of the compound. XPS results represented that although Ca tend to decrease Fe valence state, Mn tends to stabilize it at 3+ (at least in this concentrations). UV-visible study yielded bandgap of 2.51-2.81 eV (at 300 K) for different concentrations of Ca and Mn. UV-visible spectra also revealed sub-bandgap defect transitions at 2.2 and 2.4 eV.... 

The microemulsion method was successfully used to prepare a series of TiO2, Fe oxide and SiO2 doped TiO2 nanoparticles at Fe/Ti atomic ratio of 10% and Si/Ti atomic ratio of 15%. The molar ratio of water to surfactant (W0) was 2. The samples were calcinated at 350°C. The structural features of TiO2, Fe oxide and SiO 2-TiO2 were investigated by XRD, UV-Visible spectroscopy, SEM and TEM. XRD data verified the formation of typical characteristic anatase form in all the prepared Fe and SiO2-doped TiO2 samples. In comparison with the pure TiO2, Fe oxide and SiO 2-TiO2 samples were relatively large in particle size, indicating that doping with Fe oxide and SiO2 can help in increasing the particle... 

The Kondo-necklace model can describe magnetic low-energy limit of strongly correlated heavy fermion materials. There exist multiple energy scales in this model corresponding to each phase of the system. Here, we study quantum phase transition between the Kondo-singlet phase and the antiferromagnetic long-range ordered phase, and show the effect of anisotropies in terms of quantum information properties and vanishing energy gap. We employ the 'perturbative continuous unitary transformations' approach to calculate the energy gap and spin-spin correlations for the model in the thermodynamic limit of one, two, and three spatial dimensions as well as for spin ladders. In particular, we show that... 

CdSe nanowires were grown in polycarbonate track etched membrane with pore diameter of 80 nm by an electrochemical deposition technique. The mechanism of the growth was studied during the potentiostatic deposition of nanowires. X-ray photoelectron spectroscopy and energy dispersive spectrometry results showed binding of fragments and fraction of atoms for the CdSe nanowires. Microstructure and morphology of synthesized CdSe nanowires were observed by scanning electron microscopy. Optical spectrophotometry technique was used to determine the energy band gap of CdSe nanowires. It was found that the nanowires were resistive in the dark and exhibited a pronounced visible light photoconductivity.... 

In this research, titanium dioxide (TiO2) ultra-thin films have been successfully obtained on lamina-glass substrates by thermal oxidation of DC magnetron sputtered titanium. The as-deposited and the annealed films have been characterized by different techniques. The X-ray diffraction (XRD) results revealed the amorphous structure of as-deposited titanium and anatase crystal structure for the annealed films. The atomic force microscopy (AFM) results showed that increasing the annealing temperature could lead to rougher and larger grain size in the films. Finally, the optical data and band-gap calculations of the films were obtained using the transmittance spectrum, indicating that... 

Cadmium sulfide (CdS) thin film was electrodeposited on indium tin oxide (ITO) by chronoamperometry. The SEM images showed that hexagonal sheets of CdS deposited on the ITO surface. The X-ray diffraction (XRD) analysis confirmed this structure for CdS crystals and the average of crystalline size and the lattice constant parameters are approximately 39.54 and a = 0.4136, c = 0.6696 nm respectively. Photo-electrochemical investigations were performed by cyclic voltammetry (CV), linear sweep voltammetry (LSV), and electrochemical impedance spectroscopy (EIS) techniques. CdS band edges and density of states (DOS) were determined by CV technique. The band gap energy (Ebg) was measured... 

In this paper by solving Dirac equation, we present an analytical solution to calculate energy levels and wave functions of mono- and bilayer graphene quantum dots. By supposing circular quantum dots, we solve Dirac equation and obtain energy levels and band gap with relations in a new closed and practical form. The energy levels are correlated with a radial quantum number and radius of quantum dots. In addition to monolayer quantum dots, AA- and AB-stacked bilayer quantum dots are investigated and their energy levels and band gap are calculated as well. Also, we analyze the influence of the quantum dots size on their energy spectrum. It can be observed that the band gap decreases as quantum... 

Photosynthesis includes capturing sunlight by an assembly of molecules, called chlorophylls, and directing the harvested energy in the form of electronic excitations to the reaction center. Here we report, using real-space density functional theory and time-dependent density functional theory together with GW calculations, the optical and electronic properties of the two main chlorophylls in green plants, namely, chlorophylls a and b. Furthermore, we estimate the dipole and primitive quadrupole electric moments of these molecules. We employ Casida's assignment ansatz to study the absorption spectra of the chlorophylls in the two main red and blue regions at various environments with...