We propose a new Metal-oxide-semiconductor carbon-nanotube transistor (MOSCNT) in which source (S) and drain (D) regions are formed by band engineered multi-wall carbon nanotubes (BE-MWCNTs). The gradual potential profiles of these band-engineered S/D regions weakening the longitudinal confinements in the channel reduce the band-to-band tunneling significantly and hence eliminating the ambipola...

Confined nanoscale spaces, electric fields and tunneling currents make the molecular electronic junction an experimental device for discovery of new, out-of-equilibrium chemical reactions. Reaction-rate theory current-activated reactions is developed by combining a Keldysh nonequilibrium Green's functions treatment electrons, Fokker-Planck description reaction coordinate, Kramers' first-passage...

Injecting spins into nonmagnetic molecular devices has attracted much attention in spintronics. Herein, we propose a novel strategy to introduce magnetism single benzene molecule coupled with two armchair graphene nanoribbons (AGNR) electrodes, where the ends of AGNR electrodes are cut zigzag-edge triangular graphenes (ZTGs). The spin-dependent transport properties junction investigated by usin...

Venugopal, Ramesh. Ph.D., Purdue University, August, 2003. Modeling Quantum Transport in Nanoscale Transistors. Major Professor: Mark Lundstrom. As critical transistor dimensions scale below the 100 nm (nanoscale) regime, quantum mechanical effects begin to manifest themselves and affect important device performance metrics. Therefore, simulation tools which can be applied to design nanoscale t...

Understanding the relationships between the molecular structure and electronic transport characteristics of single-molecule junctions is of fundamental and technological importance for future molecular electronics. Herein, we report a combined experimental and theoretical study on the single-molecule conductance of a series of oligo(phenylene ethynylene) (OPE) molecular wires, which consist of ...

In the present work, density functional theory (DFT) combined with non-equilibrium Green’s function (NEGF) formalism is performed. The electronic properties (band structure and density of states) and transport properties (transmission spectrum and I–V characteristics) of armchair silicene nanoribbons (ASiNRs) doped with various elements, such as Al, Ga, In, Tl, P, As, Sb and Bi, are investigate...

Two-dimensional (2D) materials and their corresponding van der Waals heterostructures have drawn tremendous interest due to their extraordinary electrical and optoelectronic properties. Insulating 2D hexagonal boron nitride (h-BN) with an atomically smooth surface has been widely used as a passivation layer to improve carrier transport for other 2D materials, especially for Transition Metal Dic...

A non-equilibrium Green function formalism (NEGF) is used to study the conductance of a side-gated quantum point contact (QPC) in the presence of lateral spin-orbit coupling (LSOC). A small difference of bias voltage between the two side gates (SGs) leads to an inversion asymmetry in the LSOC between the opposite edges of the channel. In single electron modeling of transport, this triggers a sp...

We report on a self-consistent ab initio technique for modeling quantum transport properties of atomic and molecular scale nanoelectronic devices under external bias potentials. The technique is based on density functional theory using norm conserving nonlocal pseudopotentials to define the atomic core and nonequilibrium Green’s functions ~NEGF’s! to calculate the charge distribution. The model...