Abstract The paper presents a device simulator for computing transport characteristics from first principles. developed computer program effectively performs large-scale parallel calculation of quasi-one-dimensional quantum in realistic nanoscale devices with thousands atoms the cross section area channel. Our is based on real-space Kohn–Sham Hamiltonian density functional theory and improved n...

The recent fabrication of graphene nanoribbon GNR field-effect transistors poses a challenge for firstprinciples modeling of carbon nanoelectronics due to many thousand atoms present in the device. The state of the art quantum transport algorithms, based on the nonequilibrium Green function formalism combined with the density-functional theory NEGF-DFT , were originally developed to calculate s...

The graphene-based Field Effect Transistors (GFETs), due to their multi-parameter characteristics, are growing rapidly as an important detection component for the apt of disease biomarkers, such DNA, in clinical diagnostics and biomedical research laboratories. In this paper, non-equilibrium Green function (NEGF) is used create a compact model GFET ballistic regime building block DNA sensors. p...

D.G. Walker Department of Mechanical Engineering, Vanderbilt University, Nashville, Tennessee 37212, USA Abstract Variably spaced semiconductor superlattice (VSSL) have exhibited superior electron mobility and rectification because of electronic level alignment. We have investigated the thermoelectric properties of VSSL structures using a self-consistent non-equilibrium Green’s function (NEGF) ...

We present an efficient approach to study the carrier transport in graphene nanoribbon (GNR) devices using the non-equilibrium Green's function approach (NEGF) based on the Dirac equation calibrated to the tight-binding π-bond model for graphene. The approach has the advantage of the computational efficiency of the Dirac equation and still captures sufficient quantitative details of the bandstr...

An accurate and efficient algorithm for computing non-equilibrium Green’s functions has been developed and used in the simulations of a novel nanoscale MOSFET device structure. The method is based on the principle of nested dissection and demonstrates significant performance improvement from both speed and memory requirements points of view as compared to the state of the art recursive Green’s ...

the quantum transport computations have been carried on four different width of zigzag graphene using a nonequilibrium green’s function method combined with density functional theory. the computed properties are included transmittance spectrum, electrical current and quantum conductance at the 0.3v as bias voltage.  the considered systems were composed from one-layer graphene sheets differing w...

Asymmetric I /V curves with respect to the polarity of the voltage bias were observed in the Hg /Au junctions containing bilayers of alkanethiols of different chain length. A larger current resulted when a negative bias was applied to the metal carrying a longer chain alkanethiol monolayer. This behavior is simulated using a single molecule junction model, within the frameworks of the extended ...

Using molecules as functional units for electronic device application[1] is an interesting perspective and a possible goal of nano-electronics. Work in this field has clearly demonstrated that many of the important molecular device characteristics relate specifically to a strong coupling between the atomic and the electronic degrees of freedom. However, from a theoretical point of view, the acc...

Considering von Neumann expression for reduced density matrix as thermodynamic entropy of a system strongly coupled to baths, we use nonequilibrium Green's function (NEGF) techniques derive bath and energy resolved expressions entropy, production, information flows. The consideration is consistent with dynamic (quantum transport) description reduce expected forms in limiting cases weak coupling...