Related papers: Single and multiple doping effects on electron tra…
We employ the formalism of bond currents, expressed in terms of the nonequilibrium Green functions, to image the charge flow between two sites of the honeycomb lattice of graphene ribbons of few nanometers width. In sharp contrast to…
A first-principles investigation of the electronic and quantum transport properties of double-walled carbon nanotubes doped with nitrogen and boron atoms is presented. Concentric nanotube sidewalls separated by the typical graphitic van der…
Recently, porphyrin units have been attached to graphene nanoribbons (Por-GNR) enabling a multitude of possible structures. Here we report first principles calculations of two prototypical, experimentally feasible, Por-GNR hybrids, one of…
The effects of edge chemistry on the relative stability and electronic properties of zigzag boron nitride nanoribbons (ZBNNRs) are investigated. Among all functional groups considered, fully hydroxylated ZBNNRs are found to be the most…
Hybrid field effect transistors based on the organic polymer poly(3-hexylthiophene) (P3HT) and inorganic zinc oxide were investigated. In this report we present one of the first studies on hybrid transistors employing one polymeric…
Realizing magnetism in graphene/carbon nanostructures is a decade-long challenge. The magnetic edge state and half metallicity in zigzag graphene nanoribbons are particularly promising [Y.-W. Son, et al., Nature 444, 347 (2006)]. However,…
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…
By means of a multi-scale first-principles approach, a description of the local electronic structure of two-dimensional and narrow phosphorene sheets with various types of modifications is presented. First, a rational argument based on the…
We investigate the transport properties of pristine zigzag-edged borophene nanoribbons (ZBNRs) of different widths, using the fist-principles calculations. We choose ZBNRs with widths of 5 and 6 as odd and even widths. The differences of…
We present an ab initio study of the structural, electronic, and quantum transport properties of B-N-complex edge-doped graphene nanoribbons (GNRs). We find that the B-N edge codop-ing is energetically a very favorable process and…
We study the crystal reconstruction in the presence of monovacancies (MVs), divacancies (DVs) and linear vacancies (LVs) in a zigzag silicene nanoribbon (ZSiNR) with transversal symmetry. Their influence on the electric and thermoelectric…
Transport and thermoelectric coefficients (including also spin thermopower) of silicene nanoribbons with zigzag edges are investigated by {\it ab-initio} numerical methods. Local spin density of such nanoribbons reveals edge magnetism. Like…
We investigate the conductivity $\sigma$ of graphene nanoribbons with zigzag edges as a function of Fermi energy $E_F$ in the presence of the impurities with different potential range. The dependence of $\sigma(E_F)$ displays four different…
A comprehensive first-principles theoretical study of the electronic properties and half-metallic nature of finite zigzag carbon nanotubes is presented. Unlike previous reports, we find that all nanotubes studied present a spin-polarized…
We study the electronic structure of finite armchair graphene nanoribbons using density-functional theory and the Hubbard model, concentrating on the states localized at the zigzag termini. We show that the energy gaps between end-localized…
Electronic and thermoelectric transport in zigzag monolayer WSe$_2$ nanoribbons are studied under monochromatic irradiation. The electronic structure is described within a six-orbital tight-binding framework constructed from the relevant…
The experimental observation of the Dirac fermion states in $\beta_{12}$-borophene sheets and the discovery of their novel topological properties properties have made them a promising candidate for spintronic applications. Here, by…
We show that doped cubic iron pyrite, which is a diamagnetic semiconductor, becomes ferromagnetic when $p$-type doped. We furthermore find that this material can exhibit high spin polarization both for tunneling and transport devices. These…
Silicon is a material whose technological application is well established, and obtaining this material in nanostructured form increases its possibility of integration in current technology. Silicene is a natural compatibility with current…
We investigate the electron properties of the monolayer and bilayer silicene which is the honeycomb lattice consist of silicon atoms, including the optical conductivity and charged impurity scattering, due to the quasipatricle Dirac-like…