8 research outputs found
Electronic and Structural Properties of Janus SMoSe/MoX (X=S,Se) In-plane Heterojunctions: A DFT Study
The electronic and structural properties of Janus MoSSe/MoX (X=S,Se)
in-plane heterojunctions, endowed with single-atom vacancies, were studied
using density functional theory calculations. The stability of these structures
was verified from cohesion energy calculations. Results showed that single-atom
vacancies induce the appearance of flat midgap states, and a substantial amount
of charge is localized in the vicinity of these defects. As a consequence,
these heterojunctions presented an intrinsic dipole moment. No bond
reconstructions were noted by removing an atom from the lattice, regardless of
its chemical species. Our calculations predicted indirect electronic bandgap
values between 1.6-1.7 eV.Comment: 10 pages, 5 Figure
On the Electronic Structure of a Recently Synthesized Graphene-like BCN Monolayer from bis-BN Cyclohexane: A DFT Study
Since the rising of graphene, boron nitride monolayers have been deeply
studied due to their structural similarity with the former. A hexagonal
graphene-like boron-carbon-nitrogen (h-BCN) monolayer was synthesized recently
using bis-BN cyclohexane (B2N2C2H12) as a precursor molecule. Herein, we
investigated the electronic and structural properties of this novel BCN
material, in the presence of single-atom (boron, carbon, or nitrogen)
vacancies, by employing density functional theory calculations. The stability
of these vacancy-endowed structures is verified from cohesion energy
calculations. Results showed that a carbon atom vacancy strongly distorts the
lattice leading to breaking on its planarity and bond reconstructions. The
single-atom vacancies induce the appearance of flat midgap states. A
significant degree of charge localization takes place in the vicinity of these
defects. It was observed a spontaneous magnetization only for the boron-vacancy
case, with a magnetic dipole moment about 0.87 mu_B. Our calculations predicted
a direct electronic bandgap value of about 1.14 eV, which is in good agreement
with the experimental one. Importantly, this bandgap value is intermediate
between gapless graphene and insulating h-BN.Comment: 9 pages, 4 figure
WDM Mesh Networks under Limitations in the Number of Transceivers per Node
In this paper we study how the performance (in terms of blocking probability) of optical mesh networks depends both on the number of wavelengths available per link and the number of transceivers in each node. These studies have been conducted based both on analytical models and on simulations. A related simulation based study on the impact of the number of transceivers and their tuneability will be also reported for several RWA algorithms
On the electronic structure of a recently synthesized graphene-like BCN monolayer from bis-BN cyclohexane with single-atom vacancies : a DFT study
Since the rising of graphene, boron nitride monolayers have been deeply studied due to their structural similarity with the former. A hexagonal graphene-like boronâcarbonânitrogen (h-BCN) monolayer was synthesized recently using bis-BN cyclohexane (B2N2C2H12) as a precursor molecule. Herein, we investigated the electronic and structural properties of this novel BCN material, in the presence of single-atom (boron, carbon, or nitrogen) vacancies, by employing density functional theory calculations. The stability of these vacancy-endowed structures is verified from cohesion energy calculations. Results showed that a carbon atom vacancy strongly distorts the lattice leading to breaking on its planarity and bond reconstructions. The single-atom vacancies induce the appearance of flat midgap states. A significant degree of charge localization takes place in the vicinity of these defects. It was observed a spontaneous magnetization only for the boron-vacancy case, with a magnetic dipole moment about 0.87 ÎŒB.Our calculations predicted a direct electronic bandgap value of about 1.14 eV. Importantly, this bandgap value is intermediate between gapless graphene and insulating hexagonal boron nitride
Polaron transport in porous graphene nanoribbons
Porous graphene (PG) forms a class of graphene-related materials with nanoporous architectures. Their unique atomic arrangements present interconnected networks with high surface area and high pore volume. Some remarkable PG properties, such as high mechanical strength and good thermal stability, have been widely studied. However, their electrical conductivity, and most importantly, their charge transport mechanism are still not fully understood. Herein, we employed a numerical approach based on a 2D tight-binding model Hamiltonian to first reveal the nature of the charge transport mechanism in PG nanoribbons. Results showed that the charge transport in these materials is mediated by polarons. These carrier species are dynamically stable and present very shallow lattice distortions. The porosity allows for polaron-like charge carriers, and it can preserve the PG semiconducting character even in broader nanoribbons. The polarons move in PG within the optical regime with terminal velocities varying from 0.50 up to 1.15 Ă
/fs. These velocities are lower than those for polarons in conventional graphene nanoribbons (2.2â5.1 Ă
/fs)