Sharif Digital Repository

In this paper, we study the electrical transport and Negative Differential Resistance (NDR) in a single molecular conductor consisting of a cysteine sandwiched between two Au(111) electrodes via the Density Functional Theory-based Nonequilibrium Green's Function (DFT-NEGF) method. We show that (surprisingly, despite their apparent simplicity, these Au/cysteine/Au nanowires are shown to be a convenient NDR device) the smallest two-terminal molecular wire can exhibit NDR behavior to date. Experiments with a conventional or novel self-assembled monolayer (SAM) are proposed to test these predictions. The projected density of states (PDOSs) and transmission coefficients T(E) under various... 

In this work propagation of a high frequency electromagnetic wave in underdense plasma in presence of an external magnetic field is investigated. When a constant magnetic field perpendicular to the motion of electrons is applied, then the electrons rotate around the magnetic field lines and generate electromagnetic part in the wake with a nonzero group velocity. By using of the Maxwell equations and nonlinear differential equation for the electric field a direct one-dimensional (1D) procedure for calculating hydrodynamic equations are developed and the electric and magnetic field profiles in the plasma are investigated. It is shown that by using the external (dc) magnetic field in constant... 

Phonon detector can be designed by using colloidal silver nanoparticle (Ag NP) in presence of 1-Ethyl-3-methylimidazolium Hexafluorophosphate [EMim][PF6] ionic liquid (IL) via computational technique as the first time for many and high performance biosensors applications. Density functional theory as a quantum chemistry calculation method has been used to get the potential interaction between silver metal and ionic solvent. Molecular dynamics simulation shows that in small sizes of colloidal Ag NP in [EMim][PF6], electrical effect of IL makes one main phonon peak and in big size of colloidal Ag NP, splitting of phonon density occurs with two peaks due to the lower electrical field of IL with... 

In this research, we used the scanning tunneling spectroscopy (STS) technique to probe the local electrical properties of the surface of meso-porous silicon and its substrate, including local density of states (DOS) in air and in methanol environment to increase our knowledge of sensing phenomena. Meso-porous silicon was prepared on p+-type Si which has high sensitivity toward methanol. Observations revealed that while the surface electrical properties of p+-type Si have not sensible change toward methanol, average local density of state of the porous layer increases after the exposure to methanol especially in the E < EF region. Moreover, large number of surface states is produced in band... 

Electronic and transport properties of 11 zigzag graphene nanoribbons (11-z-GNRs) with two types of 3D-paired pentagon-heptagon defects (3D-PPHDs) are studied using density functional theory combined with non-equilibrium Green's function method. The C ad-dimers that have been introduced to z-GNRs to form these 3D-PPHDs have induced local strains forcing the C-bonds in the ad-dimers to hybridize in sp3-like rather than sp2-like orbitals. Such transformations that cause extra electrons to accumulate around the 3D-PPHDs are responsible for the variations in the electronic and transport properties of the defected z-GNRs. Density of states (DOS) for 11-z-GNRs containing either type of 3D-PPHDs,... 

Dirac electrons in clean graphene can mediate the interactions between two localized magnetic moments. The functional form of the RKKY interaction in pristine graphene is specified by two main features: (i) an atomic-scale oscillatory part determined by a wavevector → connecting the two valleys; with doping another longer range oscillation appears which arises from the existence of an extended Fermi surface characterized by a momentum scale kF; (ii) an algebraic Rα decay in large distances where the exponent α=-3 is a distinct feature of undoped Dirac sea in two dimensions. In this work, we investigate the effect of a few per cent vacancies on the above properties. Depending on the doping... 

Pressure dependence of the onsite Coulomb interactions of the BaFe2As2 has been studied by employing the constrained random phase approximation within first-principle calculations. Analyzing total and projected density of states, a pseudogap is found for dxy band at the energy roughly 0.25 eV higher than the Fermi level. Also, by applying pressure the spectral weight of the dxy orbital vanishes while other orbitals remain metallic. The different screening channels, as discussed in four different models, affect significantly on the Hubbard U while the Hund J remains almost unchanged. The average onsite bare and partially and fully screened Coulomb interactions increase with different rates... 

Adsorption of a methane molecule (CH 4) onto a defected and rippled graphene sheet is studied using ab initio and molecular mechanics calculations. The optimal adsorption position and orientation of this molecule on the graphene surface (motivated by the recent realization of graphene sensors to detect individual gas molecules) is determined and the adsorption energies are calculated. In light of the density of states, we used the SIESTA code. It is found that (i) classical force field yields adsorption energy comparable with experimental result and ab initio calculation; (ii) the periodic nature of the van der Waals potential energy stored between methane and perfect sheet is altered due to... 

A different approach in the calculation of two-dimensional local density of states has been presented for a two-dimensional finite rectangular-lattice photonic crystal with a separable profile of permittivity. Approximate staircase structures are already shown to be useful for their ability to reproduce actual properties of practical square lattice photonic crystals. Using the effective resonance approach in a Fabry-Perot resonator and transfer matrix method an analytical expression for calculating a two-dimensional local density of states can be derived for both polarisations in the structure. It is shown that for this geometry one can resolve the modes as a product of two separate... 

This paper, for the first time, presents a lateral tunneling transistor based on a two-dimensional boron nitride (BN) and hexagonal boron-carbon-nitrogen (hBCN) heterostructure. The device operation is analyzed based on a non-equilibrium Greens Function (NEGF) method and an atomistic tight-binding (TB) model. The TB hopping parameters are achieved by fitting the bandstructure to density functional theory (DFT) results. This model has been used to calculate the electrical characteristics of the device, such as ION/IOFFratio, subthreshold swing, and intrinsic gate-delay time. The results indicate a switching ratio of over eight orders of magnitude, much higher than the previous two-dimensional... 

In this paper, we perform self-consistent field relaxation and electronic structure calculations of tetragonal B3N3 based on density functional theory, using LDA pseudopotential in the pressure range between − 30 and + 160 GPa. Although metallic B3N3 has a honeycomb structure, according to the electronic band structure, it has bulk properties (not layered) with effective mass non-interacting electron gas behavior near Fermi level (not Dirac massless) and a small anisotropy, about 0.56 in effective mass in the direction of MA relative to XM. Electronic calculations of the B3N3 under pressure show that increasing positive pressure causes the decrease of Fermi energy and total electronic... 

In this paper the effect of strain and impurity on the quantum conductance of semiconducting carbon nanotubes (CNTs) have been studied by ab-initio calculations. The effect of strain and impurity on the CNT conducting behavior and physical characteristics, like density of states (DOS), band structure, and atomic local density of state (LDOS), is considered and discussed separately and simultaneously. Our results show that the quantum conductance of semiconductor CNTs is increased by compression strain, elongation strain, and replacing nitrogen and boron doping in its structure. The amount of increasing in the conductance depends on the type of strain and impurity. Conductance of CNT can be... 

First principles density functional theory (DFT)-based molecular dynamics (MD) is used to study some physical and electronic properties of amorphous silicon (a-Si) samples, as-quenched and annealed containing dangling and floating bonds (pertinent to the threefold- and fivefold-coordinated defects, respectively) as well as distorted tetrahedral bonds. Surprisingly, except for the work of Pantelides (1986) who gave a rough estimate for the effective electron correlation energy, Ueff of a floating bond on the fivefold-coordinated Si, to date, there are no theoretical studies in the literature for the calculation of Ueff pertinent to this type of defect. In this work, Ueff for each type of... 

Porous silicon samples were obtained from p+- and n-type silicon wafers. Gas sensing measurements showed that the electrical conductivity of porous Si on p+- and n-type wafers increases strongly and decreases weakly in the presence of methanol gas, respectively. Scanning tunneling spectroscopy (STS) indicates that the adsorption of methanol on the surface of n-porous silicon decreases the average density of states especially in the band gap. Fourier transform infrared (FTIR) spectroscopy reveals that after methanol exposure partial surface oxidation occurs which produces electron traps as well as methanol adsorption on the porous surfaces. These observations imply that the number of... 

We used first principles calculations based on density functional theory with generalized gradient approximation to investigate and compare the structural, electronic and optical properties of two photoanode materials, ZnV2O6 and Zn2V2O7, for use in photocatalytic water splitting. After geometry optimization, the calculated structural parameters evince a satisfactory agreement with the reported experimental results indicating that the used method and conditions are suitable. The electronic structures demonstrate that both photocatalysts possess favorable band gaps (2.31 and 2.52 eV) and appropriate band edge positions for oxygen evolution reaction under solar radiation. The relatively light... 

We report a density functional non-equilibrium Green's function study of electrical transport in a single molecular conductor consisting of an ethane-dithiolate (C2H4S2) molecular wire with two sulfur end groups bonded to the Au(1 1 1) electrodes. We show that the current was increased by increasing the external voltage biases. The projected density of states (PDOS) and transmission coefficients T(E) under various external voltage biases are analyzed, and it suggests that the variation of the coupling between the molecule and the electrodes with external bias leads to the increase of the current. Furthermore, the investigation of the transport properties of the pentane-dithiolate (C5H10S2)... 

The equilibrium crystal structure and electronic structure of BaFe2-x Cox As2 (x = 0,1, 2) superconductor have been investigated by using the pseudopotential Quantum Espresso code based on the ab initio density functional theory in the generalized gradient approximation. The equilibrium crystal structure for x = 1.0 has been determined by considering five different Fe/Co configurations. This study shows that the spin calculation is essential to obtain the experimental values at x = 0.0. The total and partial density of states, band structure, and Fermi surfaces of the three compounds has been calculated. Density of states calculation indicates the important... 

Spin lattice relaxation rate is investigated for 3D tilted cone Weyl semimetals (TCWSMs). The nuclear spin relaxation rate is presented as a function of temperature and tilt parameter. We find that the relaxation rate behaves as (1-ζ2)-α with α ≈ 9 where 0 ζ < 1 is the tilt parameter. We demonstrate that such a strong enhancement for ζ ≲ 1 that gives rise to very fast relaxation rates, is contributed by a new hyperfine interactions arising from the tilt itself. This can be attributed to the combination of anisotropy of the Fermi surface and an additional part related to the structure of the spacetime: extracting an effective density of states (DOS) ρ from the Korringa relation, we show that... 

Density functional theory generalized gradient approximation has been used to calculate the electronic and structural properties of BaFe2As2 compound up to 56 GPa by using Quantum Espresso code. Structural properties like bulk modulus, Fe-As bond length, and As-Fe-As bond angles have been investigated by pressure especially near the tetragonal to collapsed tetragonal (T-cT) structural phase transition. This study shows considerable changes of these parameters in the cT phase, which happens near our calculated critical pressure, Pc = 24 ± 2 GPa. Electronic band structure and its orbital-resolved, total and partial density of states and Fermi surfaces have been... 

The electron transport characteristics of a 1,10-dimethylene-1,10-dicarba-closo-decaborane (10-vertex carborane) single molecular conductor is investigated via the density functional-based non-equilibrium Green's function (DFT-NEGF) method. We consider three configurations for the molecular wire sandwiched between two Au(1 0 0) electrodes: the hollow site, top site and bridge site positions. Our results show that the energetically favorable hollow site configuration has a higher current intensity than the other configurations. The projection of the density of states (PDOS) and the transmission coefficients T(E) of the two-probe system at zero bias are analyzed, and it suggests that the...