Sharif Digital Repository

Since the advent of graphene, the two-dimension allotrope of carbon, there has been a growing interest in calculation of quantum mechanical properties of this crystal and its derivatives. To this end, the tight-binding model has been in frequent use for a relatively long period of time. This review, presents an in-depth survey on this method as possible to graphene and two of the most important related structures, graphene anti-dot lattice, and graphane. The two latter derivatives of graphene are semiconducting, while graphane is semimetallic. We present band structure and quantum mechanical orbital calculations and justify the results with the density function theory  

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  

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... 

The existence of an energy gap of graphene is vital as far as nano-electronic applications such as nano-transistors are concerned. In this paper, we present a method for introducing arbitrary energy gaps through breaking the symmetry point group of graphene. We investigate the tight-binding approximation for the dispersion of π and π* electronic bands in patterned graphene including up to five nearest neighbors. As we show by applying special defects in graphene structure, an energy gap appears at Dirac points and the effective mass of fermions also becomes a function of the number of defects per unit cell. © 2008 IOP Publishing Ltd  

Based on the mathematical similarity of the Schrödinger and Helmholtz equations, the tight-binding method has been employed for solving optical waveguide problems, in a manner similar to the methods commonly used in solid-state physics. The solutions (TE mode electric field waveforms and propagation constants) of a single dielectric slab waveguide are considered to be known, and tight-binding is used to compute the propagation constants of several multi-waveguide structures. Analytical solutions are derived for linear and circular arrays of adjacent waveguides. The problem of two similar adjacent waveguides is treated in detail for two cases of similar and different propagation constants of... 

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  

In this paper, the electrical characteristics of vertical tunneling bilayer graphene field effect transistor (VTBGFET) are theoretically investigated. We evaluate the device behavior using nonequilibrium Green's function (NEGF) formalism combined with an atomistic tight binding model. By using this method, we extract the most significant figures of merit such as ON/OFF current ratio, subthreshold swing, and intrinsic gate-delay time. The results indicate that using a bilayer graphene instead of a monolayer graphene as the base material for the source and drain regions leads to a larger ON/OFF current ratio due to the presence of an energy bandgap in biased bilayer graphene. Also, the... 

We show a methodology for how to construct Dirac points that occur at the corners of Brillouin zone as the Photonic counterparts of graphene. We use a triangular lattice with circular holes on a silicon substrate to create a Coupled Photonic Crystal Resonator Array (CPCRA) which its cavity resonators play the role of carbon atoms in graphene. At first we draw the band structure of our CPCRA using the tight-binding method. For this purpose we first designed a cavity which its resonant frequency is approximately at the middle of the first H-polarization band gap of the basis triangular lattice. Then we obtained dipole modes and magnetic field distribution of this cavity using the Finite... 

In this paper the band structure of spin polarized zigzag graphene nanoribbons(ZGNRs) and armchair graphene nanoribons(AGNRs) with Stone-Wales defect are investigated. The results show when the spin effect is considered, the band structures of ZGNRs and AGNRs will be changed and modified. A larger gap will be created and the degenerate bands in ZGNRs will become far from each other. Tight-binding and hubard model were used to simulate the band structures  

We present an analytical method to obtain an expression for electron transmission through an array of disordered nanorings (ADNRs) sandwiched between two semi-infinite metallic leads in different lead-ring coupling strengths. Our approach is based on the nearest-neighbor tight-binding approximation and transfer matrix method. First, we derive an analytical formula for electron transmission across the system. Next, we apply our approach to study of the electron transport in a perfect double nanoring (PDNR) and design a NOR gate using the magnetic fluxes inputs. The conductance, current-voltage characteristics and threshold voltage of the system are calculated in the weak and strong coupling... 

Using tight binding theory the effect of topological ripples on the electronic band structure, density of states (DOS), and Fermi velocity of graphene are studied. The results show that by an increase in the ripple height the graphene Fermi velocity decreases and its DOS increases.- Moreover, we show that an increase in the ripple period causes the graphene band gap and DOS to decrease and its Fermi velocity to increase  

In this work we investigate the thermal conductivity of graphene-based antidot lattices. A third nearest-neighbor tight-binding model and a forth nearest-neighbor force constant model are employed to study the electronic and phononic band structures of graphene-based antidot lattices. Ballistic transport models are used to evaluate the electronic and the thermal conductivities. Methods to reduce the thermal conductivity and to increase the thermoelectric figure of merit of such structures are studied. Our results indicate that triangular antidot lattices have the smallest thermal conductivity due to longer boundaries and the smallest distance between the neighboring dots  

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... 

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... 

In this work, a new structure of single layer armchair graphene nanoribbon field effect transistor with the Stone–Wales (SW) defect (SWGNRFET) is studied. The simulations are solved with Poisson–Schrödinger equation self-consistently by using Non-Equilibrium Green Function (NEGF) and in the real space approach. The energy band structure is obtained by approximation tight-binding method. The results show that displacement of a defect in the width of the channel of the new structure is led to 50% increase in ION/IOFF ratio only by rotating of a C–C (Carbon–Carbon) bond with similar behavior. But, a remarkable increase of 300% in ION/IOFF ratio is obtained by a “dual center” defect. The results...