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This article reviews the application of the non-equilibrium Green's function formalism to the simulation of novel photovoltaic devices utilizing quantum confinement effects in low dimensional absorber structures. It covers well-known…
The continuous scaling of metal-oxide-semiconductor field-effect transistors (MOSFETs) has led to device geometries where charged carriers are increasingly confined to ever smaller channel cross sections. This development is associated with…
We present quantum electron transport theory that incorporates dynamical effects of motion of atoms on electrode-molecule interfaces in the calculations of the electric current. The theory is based on non-equilibrium Green's functions. We…
Due to random dopant fluctuations, the device-to-device variability is a serious challenge to emerging nanoelectronics. In this work we present theoretical formalisms and numerical simulations of quantum transport variability, based on the…
Local curvature, or bending, of a graphene sheet is known to increase the chemical reactivity presenting an opportunity for templated chemical functionalization. Using first principles calculations based on density functional theory (DFT)…
A computationally efficient mode space simulation method for atomistic simulation of a graphene nanoribbon field-effect transistor in the ballistic limits is developed. The proposed simulation scheme, which solves the nonequilibrium Green's…
Graphene has proven to host outstanding mesoscopic effects involving massless Dirac quasiparticles travelling ballistically resulting in the current flow exhibiting light-like behaviour. A new branch of 2D electronics inspired by the…
Most materials in available macroscopic quantities are polycrystalline. Graphene, a recently discovered two-dimensional form of carbon with strong potential for replacing silicon in future electronics, is no exception. There is growing…
With nonequilibrium Green's function approach combined with density functional theory, we perform an ab initio calculation to investigate transport properties of graphene nanoribbon junctions self-consistently. Tight-binding approximation…
We propose an extensive report on the simulation of electronic transport in 2D graphene in presence of structural defects. Amongst the large variety of such defects in sp$^2$ carbon-based materials, we focus on the Stone-Wales defect and on…
To assist the design of novel, highly efficient molecular junctions, a deep understanding of the precise charge transport mechanisms through these devices is of prime importance. In the present contribution, we describe a procedure to…
We present ab-initio transport calculations for molecular junctions that include graphene as a protecting layer between a single molecule and gold electrodes. This vertical setup has recently gained significant interest in experiment for…
In this paper, we propose a combined modeling of molecular mechanics (MM) and the tight-binding (TB) approach, which enables us to study the effect of factors such as external local forces, constraints, and vacancy defects on electronic…
In semi-classical transport, it has become common practice over the past few decades to use ensemble Monte Carlo (EMC) methods for the simulation of transport in semiconductor devices. This method utilizes particles while still addressing…
We propose and apply the finite-element discrete variable representation to express the nonequilibrium Green's function for strongly inhomogeneous quantum systems. This method is highly favorable against a general basis approach with regard…
The transport and gain properties of quantum cascade (QC) structures are investigated using a nonequilibrium Green's function (NGF) theory which includes quantum effects beyond a Boltzmann transport description. In the NGF theory, we…
Non-equilibrium electronic quantum transport is crucial for the operation of existing and envisioned electronic, optoelectronic, and spintronic devices. The ultimate goal of encompassing atomistic to mesoscopic length scales in the same…
Electronic transport properties in armchair shaped edges graphene nanoribbons (AGNRs) doped various impurities have been simulated by the non-equilibrium Green's function approach combined with the first principle calculation based on the…
The Non-Equilibrium Green's Function (NEGF) method combined with ab initio calculations has been widely used to study charge transport in molecular junctions. However, the significant computational demands of high-resolution calculations…
Due to their unique electrical properties, graphene nanoribbons (GNRs) show great promise as the building blocks of novel electronic devices. However, these properties are strongly dependent on the geometry of the edges of the graphene…