Emerging trend in semiconductor nanotechnology motivates to design various crystalline nanotubes. The structural and electronic transport properties of single walled zigzag Gallium Arsenide nanotubes have been investigated using Density Functional Theory (DFT) and Non-Equilibrium Green’s Function (NEGF) based First Principle formalisms. Structural stability and enhanced electronic transmission ...

Abstract. We have systematically investigated the ballistic electron transport in gold and silver nanoribbons using first principle methods. The electronic structure calculation is carried out “density functional theory” (DFT) within “SIESTA” code. While studied “non-equilibrium Green’s function” (NEGF) method combined with “Landauer-Buttiker” (LB) approach. explored along both armchair (AC) zi...

In modern information technology, as integration density increases rapidly and the dimension of materials reduces to nanoscale, interfacial thermal transport (ITT) has attracted widespread attention of scientists. This review introduces the latest theoretical development in ITT through one-dimensional (1D) atomic junction model to address the thermal transport across an interface. With full con...

for an Invited Paper for the MAR06 Meeting of The American Physical Society Conductance Through Single Organometallic Molecules1 HAROLD U. BARANGER, Duke University We have undertaken ab initio calculations of the conductance and I-V curve of a variety of single molecules bridging two metallic leads. The method adopted is a non-equilibrium Green function (NEGF) approach to transport combined wi...

In this paper, utilising the non-equilibrium Green’s function (NEGF) formalism within new device simulator NESS (Nano-Electronic Software Simulator) developed at University of Glasgow’s Device Modelling Group, we present quantum mechanical simulations current flow in double-barrier III-V GaAs-AlGaAs nanowire resonant tunneling diodes (RTDs). is a fast and modular Technology Computer Aided Desig...

By using the tight-binding model and non-equilibrium Green's function method (NEGF), we study band structures transport properties of a silicene nanoribbon with line defect where bulk energy gap is opened due to sublattice symmetry breaking. The flat subband bends downwards or upwards effect defect. spin-orbit coupling induces quantum spin Hall states. Especially, depends on distance between ed...

The fundamentally sound non-Equilibrium Green’s function (NEGF) approach provides the theoretical basis for NEMO 1-D as the first nanoelectronic TCAD tool. Effects of quantum charging, bandstructure and incoherent scattering from alloy disorder, interface roughness, acoustic phonons, and polar optical phonons are modeled. Engineers and experimentalists who desire a black-box design tool as well...

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...

Emerging trend in semiconductor nanotechnology motivates to design various crystalline nanotubes. The structural and electronic transport properties of single walled zigzag Gallium Arsenide nanotubes have been investigated using Density Functional Theory (DFT) and Non-Equilibrium Green’s Function (NEGF) based First Principle formalisms. Structural stability and enhanced electronic transmission ...