Related papers: Boron and nitrogen doping in graphene antidot latt…
Graphene, a one-atom thick zero gap semiconductor [1, 2], has been attracting an increasing interest due to its remarkable physical properties ranging from an electron spectrum resembling relativistic dynamics [3-12] to ballistic transport…
We have calculated formation energies and position of the defect levels for all native defects and for a variety of donor and acceptor impurities employing first-principles total-energy calculations. An analysis of the numerical results…
Ab-initio density functional perturbation theory (DFPT) has been employed to study thermodynamical properties of pure and doped graphene sheet and the results have been compared with available theoretical and experimental data. The…
Employing density-functional theory (DFT) calculations, the generalized-stacking-fault energy (GSFE) curves along two crystallographic slips, glide and shuffle, for both pristine graphene and impurity of boron (B) or nitrogen (N) doped…
We have performed a density functional study of graphene adsorbed on Au(111) surface using both a local density approximation and a semiempirical van der Waals approach proposed by Grimme, known as the DFT-D2 method. Graphene physisorbed on…
We achieved ohmic contacts down to 5 K on standard n-doped Ge samples by creating a strongly doped thin Ge layer between the metallic contacts and the Ge substrate. Thanks to the laser doping technique used, Gas Immersion Laser Doping, we…
We achieve fine tuning of graphene effective doping by applying ultrahigh pressures (> 10 GPa) using Atomic Force Microscopy (AFM) diamond tips. Specific areas in graphene flakes are irreversibly flattened against a SiO2 substrate. Our work…
Active sites and catalytic mechanism of nitrogen-doped graphene in oxygen reduction reaction (ORR) have been extensively studied but are still inconclusive, partly due to the lack of an experimental method that can detect the active sites.…
In this study, we employ a multi-scale computational modeling approach, combining density functional theory (DFT) and self-consistent charge density functional tight binding (SCC-DFTB), to investigate hydrogen (H2) production and…
Bilayer graphene (BLG) has recently attracted a great deal of attention because of its electrically tunable energy gaps and its unusual electronic structure. In this Letter we present analytical and semi-analytical expressions, based on the…
This paper deals with the physics of monolayer graphite, with a particular focus on the electronics and structural properties. In contrast to the previous electronic band structure of doped single-walled carbon nanotube calculation, where…
High-quality nitrogen-doped graphene on nickel is prepared by exploiting both the catalytic properties of nickel and the solubility of nitrogen atoms into its bulk. Following the standard chemical vapor deposition procedure, a previously…
Among two-dimensional atomic crystals, hexagonal boron nitride (hBN) is one of the most remarkable materials to fabricate heterostructures revealing unusual properties. We perform first-principles calculations to determine whether…
The electrical properties of graphene are known to be modified by chemical species that interact with it. We investigate the effect of doping of graphene-based devices by toluene (C6H5CH3). We show that this effect has a complicated…
Advancement of optoelectronic and high-power devices is tied to the development of wide band gap materials with excellent transport properties. However, bipolar doping (n-type and p-type doping) and realizing high carrier density while…
We report phonon renormalisation in bilayer graphene as a function of doping. The Raman G peak stiffens and sharpens for both electron and hole doping, as a result of the non-adiabatic Kohn anomaly at the $\Gamma$ point. The bilayer has two…
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…
Graphene is an ideal platform to study many-body effects due to its semimetallic character and the possibility to dope it over a wide range. Here we study the width of graphene's occupied $\pi$-band as a function of doping using…
We investigate the field emission properties of nitrogenated and boronated carbon nanotubes using time-dependent density functional theory, were the wave function propagation is performed using the Crank-Nicholson algorithm. We extract the…
Atomic-scale fabrication is an outstanding challenge and overarching goal for the nanoscience community. The practical implementation of moving and fixing atoms to a structure is non-trivial considering that one must spatially address the…