Sharif Digital Repository

We demonstrate theoretically by density functional non-equilibrium Green's function method that a much simplest two-terminal wire can exhibit switching, and we present a realistic theory of its behavior. We consider a C20-bowl molecular wire sandwiched between an Au (1 0 0) substrate and a monatomic Au scanning tunneling microscope (STM) tip. Lateral motion of the tip over the pentagon ring causes it to change from one conformation class to the other and to switch between a strongly and a weakly conducting state. Thus, surprisingly, despite their apparent simplicity, these Au/C20/Au nanowires are shown to be a convenient switch, the simplest two-terminal molecular switches to date.... 

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... 

A novel method for computation of guided mode reflectivity from optical waveguide end-facet is presented. The method is based on the characteristic Green's function (CGF) technique formulation combined with the complex images (CIs) method for dielectric planar waveguides. By separability assumption of the structure, a uniform and closed-form expression of spatial Green's function is obtained. Derived expression consists of discrete and continuous spectrum contributions which denote guided and radiation modes effects, respectively. Having a full-wave solution, efficient optimization procedure is then used to calculate the exact reflection coefficients of guided modes at the end-facets. To... 

This paper presents the dynamic response of uniform Timoshenko beams with arbitrary boundary conditions using Dynamic Green Function. An exact and direct modeling technique is stated to model beam structures with arbitrary boundary conditions subjected to the external load that is an arbitrary function of time t and coordinate x and the concentrated moving load. This technique is based on the Dynamic Green Function. The effect of different boundary conditions, load, and other parameters is assessed. Finally, some numerical examples are shown to illustrate the efficiency and simplicity of the new formulation based on the Dynamic Green Function  

A uniform and closed-form spatial Green's function for finite dielectric structures is derived by using a combination of the characteristic Green's function (CGF) and rational function fitting method (RFFM). Employing the concept of quasi leaky waves, CGF-RFFM represents both of the discrete and continuous spectrum contributions efficiently by using the modified VECTFIT algorithm. The method is examined for 2-D truncated dielectric slab while it can be implemented for 3-D structure straightforwardly. An error of less than 0.2% is achieved compared with the direct numerical integration of the spectral integral. The derived Green's function is exact for separable structures while it is... 

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,... 

A closed-form spatial Green's function for a truncated dielectric slab is derived by using a combination of the characteristic Green's function (CGF) and perfectly matched layer (PML) method. The original structure is terminated by PML that is backed by perfect electric conductor (PEC) in semi-infinite layer at the top and/or bottom. The eigenmodes of the closed structure by PML construct the continuous spectrum contribution of the original structure efficiently. Derived Green's function is exact for separable finite structure while it is approximate for nonseparable one especially in the corners. Generalized scattering matrix (GSM) of truncating surface which contains possible conversions... 

Using density functional theory combined with non-equilibrium Green's function method, we have investigated the electronic and transport properties of graphenes defected by one and two carbon ad-dimers (CADs), placed parallel to the graphene lattice. Addition of these CADs to graphenes creates 3D paired pentagon-heptagon defects (3D-PPHDs). The band structure, density of states (DOS), quantum conductance, projected DOS, as well as the current-voltage characteristic per graphene super-cells containing each type of 3D-PPHD are calculated. The local strain introduced to graphene by 3D-PPHDs forces the C-bonds in the dimers to hybridize in sp 3-like rather than sp 2-like orbitals, creating... 

We study the thermal transport of a spin-1/2 two leg antiferromagnetic ladder in the direction of legs. The possible effect of spin-orbit coupling and crystalline electric field are investigated in terms of anisotropies in the Heisenberg interactions on both leg and rung couplings. The original spin ladder is mapped to a bosonic model via a bond-operator transformation, where an infinite hard-core repulsion is imposed to constrain one boson occupation per site. The Green's function approach is applied to obtain the energy spectrum of quasi-particle excitations responsible for thermal transport. The thermal conductivity is found to be monotonically decreasing with temperature due to increased... 

A nanoscale logic NOR gate has been theoretically designed by magnetic flux inputs in a Z-shaped graphene nanoribbon composed of an armchair ribbon device sandwiched between two semi-infinite metallic zigzag ribbon leads. The calculations are based on the tight-binding model and iterative Green's function method, in which the conductance as well as current-voltage characteristics of the nanosystem are calculated, numerically. We show that the current and conductance are highly sensitive to both the magnetic fluxes subject to the device and the size of the system. Our results may have important applications for building blocks in the nanoelectronic devices based on graphene nanoribbons  

A closed-form spatial Green's function for finite dielectric structures is derived by using a combination of the characteristic Green's function (CGF) and rational function fitting method (RFFM). CGF-RFFM represents both of the discrete and continuous spectrum contributions efficiently by using the modified VECTFIT algorithm. To obtain more accurate results, reflection coefficient correction due to the surface waves (SWs) incident on the the end-facet is considered. The main advantage of this method lies in its speed as well as accuracy. Excellent agreements with the rigorous method of moments (MoM) are shown in several examples  

In this paper, the effects of Stone-Wales (SW) defect on transport properties of armchair graphene nanoribbons (AGNRs) are studied using tight binding calculations combined with nonequilibrium Green's function (NEGF). We evaluate transmission and density of states (DOS) in two cases, pristine and defective AGNR, and we compare the results. Our results indicate that in the latter case, a larger bandgap is made due to symmetry breaking in GNR layer  

Following our recent study on the electronic properties of rough nanoribbons , in this paper the role of geometrical and roughness parameters on the thermal properties of armchair graphene nanoribbons is studied. Employing a fourth nearest-neighbor force constant model in conjuction with the nonequilibrium Green's function method the effect of line-edge-roughness on the lattice thermal conductivity of rough nanoribbons is investigated. The results show that a reduction of about three orders of magnitude of the thermal conductivity can occur for ribbons narrower than 10 nm. The results indicate that the diffusive thermal conductivity and the effective mean free path are directly proportional... 

An analytical derivation of the elastodynamic fundamental solutions for a transversely isotropic tri-material full-space is presented by means of a complete representation using two displacement potentials. The complete set of three-dimensional point-load, patch-load, and ring-load Green's functions for stresses and displacements are given, for the first time, in the complex-plane line-integral representations. The formulation includes a complete set of transformed stress-potential and displacement-potential relations in the framework of Fourier expansions and Hankel integral transforms, that is useful in a variety of elastodynamic as well as elastostatic problems. For the numerical... 

Green's functions of a transversely isotropic half-space overlaid by a thin coating layer are analytically obtained. The surface coating is modeled by a Kirchhoff thin plate perfectly bonded to the half-space. With the aid of superposition technique and employing appropriate displacement potential functions, the Green's functions are expressed in two parts; (i) a closed-form part corresponding to the transversely isotropic half-space with surface kinematic constraints, and (ii) a numerically evaluated part reflecting the interaction between the half-space and the plate in the form of semi-infinite integrals. Some limiting cases of the problem such as surface-stiffened isotropic half-space,... 

In this article, we have used quantum and semiclassical models to analyse the electrical characteristics of gate all around silicon nanowire transistor (GAA SNWT). A quantum mechanical transport approach based on non-equilibrium Green's function (NEGF) method with the use of mode space approach in the frame work of effective mass theory has been employed for this analysis. Semiclassical drift diffusion mode space (DDMS) approach has also been used for the simulation of GAA SNWT. We have studied the short-channel effects on the performance of GAA SNWT and evaluated the variation of the threshold voltage, the subthreshold slope (SS), the leakage current and the drain-induced barrier lowering... 

We theoretically investigate the thermoelectric properties of zigzag graphene nanoribbons in the presence of extended line defects, substrate impurities, and edge roughness along the nanoribbon's length. A nearest-neighbor tight-binding model for the electronic structure and a fourth nearest-neighbor force constant model for the phonon bandstructure are used. For transport, we employ quantum mechanical non-equilibrium Green's function simulations. Starting from the pristine zigzag nanoribbon structure that exhibits very poor thermoelectric performance, we demonstrate how after a series of engineering design steps the performance can be largely enhanced. Our results could be useful in the... 

A new method for modeling and analysis of deformed carbon nanotubes (CNTs) using Green's function, is presented in this paper, for the first time. Using the proposed method, a new circuit model is obtained for the deformation region of a deformed single-walled CNT (SWCNT), which the values of its elements depend on the type of deformation and also the deformation parameters such as the coupling matrices and the energy variations of deformation region. The comparison between the obtained results from the analysis of proposed model and the literature gives a good match which approves the accuracy and correctness of the proposed model  

We have studied the effect of both axial and transverse anisotropy on the critical field and thermodynamic properties of the field induced three dimensional antiferromagnetic Heisenberg model on the frustrated hexagonal lattice for Cs 2CuCl 4 compound. The spin model is mapped to a bosonic one with the hard core repulsion constraint and the Green's function approach has been implemented to get the low energy spectrum and the corresponding thermodynamic properties. To find the critical field (B c ) we have looked for the Bose-Einstein condensation of quasi-particles (magnons) which takes place when the magnon spectrum vanishes at the ordering spiral wave vector. We have also obtained the... 

A Green's function to describe the time behavior of the locking phases in a circular planar array of mutually coupled microwave oscillators is proposed. Using this Green's function the dynamic behavior of the array can be described for any arbitrary free running frequency of elements of the oscillator array. Beam steering is realized via detuning the edge oscillators of the array from a reference frequency and the beam direction is controlled by the amount of detuning for each oscillator at the edge. Some detuning functions such as sinusoidal, triangular and rectangular ones have been applied and, the resulting array patterns are compared with one another