Sharif Digital Repository

We examine the olfactory discrimination of left- and right-handed enantiomers of chiral odorants based on the odorant-mediated electron transport from a donor to an acceptor of the olfactory receptors embodied in a biological environment. The chiral odorant is effectively described by an asymmetric double-well potential whose minima are associated to the left- and right-handed enantiomers. The introduced asymmetry is considered an overall measure of chiral interactions. The biological environment is conveniently modeled as a bath of harmonic oscillators. The resulting spin-boson model is adapted by a polaron transformation to derive the corresponding Born-Markov master equation with which we... 

The giant Kerr nonlinearity with reduced linear and nonlinear absorption in a four-level quantum dot by employing the tunnel coupling is investigated. It is shown that by enhancement of tunnel coupling value the Kerr nonlinearity increases and at the same time linear and nonlinear absorption reduces at the long wavelength which is very important for communicational applications. Enhanced of Kerr nonlinearity in a double quantum dots is investigated. It is found that the electron tunneling has an essential role to reducing the linear absorption and increasing the Kerr nonlinearity at long wavelength  

The hydrogen abstraction reaction of the OH radical with CH 3CHF2 (HFC152-a) has been studied theoretically over a wide temperature range, 200-3000 K. Two different reactive sites of the molecule, CH3 and CHF2 groups have been investigated precisely, and results confirm that CHF2 position of the molecule is a highly reactive site. In this study, three recently developed hybrid density functional theories, namely, MPWB1K, MPW1B95, and MPW1K, are used. The MPWB1K/6-31+G(d,p) method gives the best result for kinetic calculations, including barrier heights, reaction path information and geometry of transition state structures and other stationary points. To refine the barrier height of each... 

There has been a rapidly growing interest in optoelectronic properties of graphene and associated structures. Despite the general belief on absence of spontaneous emission in graphene, which is normally attributed to its unique ultrafast carrier momentum relaxation mechanisms, there exist a few recent evidences of strong optical gain and spontaneous light emission from monolayer graphene, supported by observations of dominant role of out-of-plane excitons in polycyclic aromatic hydrocarbons. In this paper, we develop a novel concept of light emission and optical gain from simple vertical graphene/dielectric tunnel junctions. It is theoretically shown that the possible optical gain or... 

A temperature-induced degenerate p-type graphene nanopore/reduced graphene oxide (GNP/rGO) heterojunction-based nanodevice was prepared and studied for the first time, showing a robust negative differential resistance (NDR) feature. In this regard, cellulose-based perforated graphene foams (PGFs), containing numerous nanopores (with an average size of ∼2 nm surrounded by nearly six-layer rGO walls) were synthesized using bagasse as a green starting material. The PGFs with an essential p-type semiconducting property showed a band gap energy of ∼1.8 eV. The observed two-terminal NDR peak could present stable and reversible features at high temperatures of 586-592 K. It was demonstrated that... 

In this paper we have calculated the conductance of a periodic quantum dot attached to metallic leads, within the tight-binding (TB) model and in the ballistic regime. We have calculated the Green's function (GF), density of states (DOS) and the coherent transmission coefficient (TC) fully analytically for an alternating quantum dot (A-QD). The quasi-gap, bound states energies, the energy and dot-size dependence of the GF and conductance for the system are also derived. Finally, we show analytically the conductance can be switched between insulating (OFF) and conducting (ON) states by applying a gate voltage. © 2004 Elsevier B.V. All rights reserved  

In the new field of quantum plasmonics, plasmonic excitations of silver and gold nanoparticles are utilized to manipulate and control light-matter interactions at the nanoscale. While quantum plasmons can be described with atomistic detail using Time-Dependent Density Functional Theory (DFT), such studies are computationally challenging due to the size of the nanoparticles. An efficient alternative is to employ DFT without approximations only for the relatively fast ground state calculations and use tight-binding approximations in the demanding linear response calculations. In this work, we use this approach to investigate the nature of plasmonic excitations under the variation of the... 

The exact numerical solution of the nonlinear Ginzburg-Landau equation for Josephson junctions is obtained, from which the precise nontrivial current density and effective potential of the Josephson junctions are found. Based on the resulting potential well, the tunneling probabilities of the associated bound states are computed which are in complete agreement with the reported experimental data. The effects of junction and bias parameters such as thickness of the insulating barrier, cross sectional area, bias current, and magnetic field are fully investigated using a successive perturbation approach. We define and compute figures of merit for achieving optimal operation of phase qubits and... 

In this paper, a three-dimensional (3D) analytical solution of the electrostatic potential is derived for the tri-gate tunneling field-effect transistors (TG TFETs) based on the perimeter-weighted-sum approach. The model is derived by separating the device into a symmetric and an asymmetric double-gate (DG) TFETs and then solving the 2D Poisson’s equation for these structures. The subthreshold tunneling current expression is extracted by numerical integrating the band-to-band tunneling generation rate over the volume of the device. It is shown that the potential distributions, the electric field profile, and the tunneling current predicted by the analytical model are in close agreement with... 

In this paper, a silicon-on-insulator (SOI) p-n-p-n tunneling field-effect transistor (TFET) with a silicon doped hafnium oxide (Si:HfO2) ferroelectric gate stack is proposed and investigated via 2D device simulation with a calibrated nonlocal band-to-band tunneling model. Utilization of Si:HfO2 instead of conventional perovskite ferroelectrics such as lead zirconium titanate (PbZrTiO3) and strontium bismuth tantalate (SrBi2Ta2O9) provides compatibility to the CMOS process as well as improved device scalability. By using Si:HfO2 ferroelectric gate stack, the applied gate voltage is effectively amplified that causes increased electric field at the tunneling junction and reduced tunneling... 

To get a more accurate model for simulation of single electron transistors (SETs), we have proposed a new macromodel that includes the ability of electron tunneling time calculation. In our proposed model, we have modified the previous models and applied some basic corrections to their formulas. In addition, we have added a switched capacitor circuit, as a quantizer, to calculate the electron tunneling time. We used HSPICE for high-speed simulation and observed that the simulation results obtained from our model matched more closely with that of SIMON 2.0. We also could evaluate the time of electron tunneling through the barrier by using the quantizer. Clearly, our macro-model gives more... 

In this paper, for the first time, we present a computational study on the electrical behavior of the field-effect tunneling transistor based on vertical graphene-MoS2 heterostructure and vertical graphene nanoribbon-MoS2 heterostructure. Our simulation is based on nonequilibrium Green's function formalism along with an atomistic tight-binding (TB) model. The TB parameters are obtained by fitting the bandstructure to first-principle results. By using this model, electrical characteristics of device, such as I ON/I OFF ratio, subthreshold swing, and intrinsic gate-delay time, are investigated. We show that the combination of tunneling and thermionic transport allows modulation of current by... 

Surface settlement is considered as an adverse effect induced by tunneling in the civil projects. This paper proposes the use of the imperialist competitive algorithm (ICA) for predicting the maximum surface settlement (MMS) resulting from the tunneling. For this work, three forms of equations, i.e., linear, quadratic and power are developed and their weights are then optimized/updated with the ICA. The requirement datasets were collected from the line No. 2 of Karaj urban railway, in Iran. In the ICA models, vertical to horizontal stress ratio, cohesion and Young’s modulus, as the effective parameters on the MSS, are adopted as the inputs. The statistical performance parameters such as root... 

Surface settlement is considered as an adverse effect induced by tunneling in the civil projects. This paper proposes the use of the imperialist competitive algorithm (ICA) for predicting the maximum surface settlement (MMS) resulting from the tunneling. For this work, three forms of equations, i.e., linear, quadratic and power are developed and their weights are then optimized/updated with the ICA. The requirement datasets were collected from the line No. 2 of Karaj urban railway, in Iran. In the ICA models, vertical to horizontal stress ratio, cohesion and Young’s modulus, as the effective parameters on the MSS, are adopted as the inputs. The statistical performance parameters such as root... 

We report on charge transport across self-assembled monolayers (SAMs) of short tau peptides by probing the electron tunneling rates and quantum mechanical simulation. We measured the electron tunneling rates across SAMs of carboxyl-terminated linker molecules (C6H12O2S) and short cis-tau (CT) and trans-tau (TT) peptides, supported on template-stripped gold (AuTS) bottom electrode, with Eutectic Gallium-Indium (EGaIn)(EGaIn) top electrode. Measurements of the current density across thousands of AuTS/linker/tau//Ga2O3/EGaIn single-molecule junctions show that the tunneling current across CT peptide is one order of magnitude lower than that of TT peptide. Quantum mechanical simulation...