相关论文: Phosphorene Nanoribbon Based Nano-Electrodes for E…

We overview nonequilibrium Green function combined with density functional theory (NEGF-DFT) modeling of independent electron and phonon transport in nanojunctions with applications focused on a new class of thermoelectric devices where a…

The use of polymer nanocomposites as gas barrier materials has seen increasing interest, including applications involving hydrogen transport and storage. Better understanding of gas transport through those polymeric systems requires 3D…

The Seebeck coefficient is an important quantity in determining the thermoelectric efficiency of a material. Phosphorene is a two-dimensional material with a puckered structure, which makes its properties anisotropic. In this work, a…

Materials and devices used in space and advanced energy systems are continuously exposed to high-energy photons and particles, leading to gradual changes in their structural and electronic properties. Gamma-ray exposure is particularly…

Vertical integration of dissimilar layered materials in a so-called van der Waals (vdW) heterostructure (HS) has emerged as a useful tool to engineer band alignments and interfaces. In this paper, we investigate thermoelectric currents in a…

The quantum conductance properties of pyrene molecule and its silicone-doped variant between semi-infinite aluminum nano-chains have been investigated by using the density functional theory (DFT) combined with the non-equilibrium Green…

Graphene's isolation launched explorations of fundamental relativistic physics originating from the planar honeycomb lattice arrangement of the carbon atoms, and of potential technological applications in nanoscale electronics. Bottom-up…

Creating a good contact between electrodes and graphene nanoribbons (GNRs) has been a longstanding challenge in searching for the next GNR-based nanoelectronics. This quest requires the controlled fabrication of sub-20 nm metallic gaps, a…

Atomically precise graphene nanoribbons (GNRs) are predicted to exhibit exceptional edge-related properties, such as localized edge states, spin polarization, and half-metallicity. However, the absence of low-resistance nano-scale…

Using the tight binding and Pariser-Parr-Pople (PPP) model Hamiltonians, we study the electronic structure and optical response of multilayer armchair graphene nanoribbons (AGNRs), both with and without a gate bias. In particular, the…

We propose an analytical device model for a graphene nanoribbon field-effect transistor (GNR-FET). The GNR-FET under consideration is based on a heterostructure which consists of an array of nanoribbons clad between the highly conducting…

The ability to detect and discriminate DNA bases by reading it directly using simple and cost-effective methods is an important problem whose solution can produce significant value for areas such as cancer and human genetic disorders.…

Recently developed processes have enabled bottom-up chemical synthesis of graphene nanoribbons (GNRs) with precise atomic structure. These GNRs are ideal candidates for electronic devices because of their uniformity, extremely narrow width…

We present a theory to study gas molecules adsorption on armchair graphene nanoribbons (AGNRs) by applying the results of \emph{ab} \emph{initio} calculations to the single-band tight-binding approximation. In addition, the effect of edge…

Layered and two-dimensional (2D) materials such as graphene, boron nitride, transition metal dichalcogenides(TMDCs), and black phosphorus (BP) have intriguing fundamental physical properties and bear promise of numerous important…

The doping of lighter non-metals like boron and nitrogen into graphene represents a promising advancement in the field of nano-electronic devices, particularly in the development of field-effect transistors (FETs). These doped…

Graphene nanoribbons (GNRs) are atomically precise stripes of graphene with tunable electronic properties, making them promising for room-temperature switching applications like field-effect transistors (FETs). However, challenges persist…

Two dimensional few-layer black phosphorus crystal structures have recently fabricated and demonstrated great potential in applications of electronics. In this work, we employed first principles density functional theory calculations to…

An analytical device model for a graphene nanoribbon phototransistor (GNR-PT) is presented. GNR-PT is based on an array of graphene nanoribbons with the side source and drain contacts, which is sandwiched between the highly conducting…

We have studied the adsorption of gas molecules (CO, NO, NO2, O2, N2, CO2, and NH3) on graphene nanoribbons (GNRs) using first principles methods. The adsorption geometries, adsorption energies, charge transfer, and electronic band…