arXiv subjects

Philippe Lambin

Publications and source records attributed to Philippe Lambin.

30 records · Page 2Linked to original sources

arXiv2016

Comparative study of the two-phonon Raman bands of silicene and graphene

We present a computational study of the two-phonon Raman spectra of silicene and graphene within a density-functional non-orthogonal tight-binding model. Due to the presence of linear bands close to the Fermi energy in the electronic structure of both structures, the Raman scattering by phonons is resonant. We find that the Raman spectra exhibit a crossover behavior for laser excitation close to the π-plasmon energy. This phenomenon is explained by the disappearance of certain paths for resonant Raman scattering and the appearance of other paths beyond this energy. Besides that, the electronic joint density of states is divergent at this energy, which is reflected on the behavior of the Raman bands of the two structures in a qualitatively different way. Additionally, a number of Raman bands, originating from divergent phonon density of states at the M point and at points, inside the Brillouin zone, is also predicted. The calculated spectra for graphene are in excellent agreement with available experimental data. The obtained Raman bands can be used for structural characterization of silicene and graphene samples by Raman spectroscopy.

cond-mat.mes-hall↗

arXiv2013

Effect of the disorder in graphene grain boundaries: A wave packet dynamics study

Chemical vapor deposition (CVD) on Cu foil is one of the most promising methods to produce graphene samples despite of introducing numerous grain boundaries into the perfect graphene lattice. A rich variety of GB structures can be realized experimentally by controlling the parameters in the CVD method. Grain boundaries contain non-hexagonal carbon rings (4,5,7,8 membered rings) and vacancies in various ratios and arrangements. Using wave packet dynamic (WPD) simulations and tight-binding electronic structure calculations, we have studied the effect of the structure of GBs on the transport properties. Three model GBs with increasing disorder were created in the computer: a periodic 5-7 GB, a "serpentine" GB, and a disordered GB containing 4,8 membered rings and vacancies. It was found that for small energies (E=EF+-1eV) the transmission decreases with increasing disorder. Four membered rings and vacancies are identified as the principal scattering centres. Revealing the connection between the properties of GBs and the CVD growth method may open new opportunities in the graphene based nanoelectronics.

cond-mat.mes-hall↗

arXiv2013

Theoretical Raman fingerprints of $α$-, $β$-, and $γ$-graphyne

The novel graphene allotropes $α$-, $β$-, and $γ$-graphyne derive from graphene by insertion of acetylenic groups. The three graphynes are the only members of the graphyne family with the same hexagonal symmetry as graphene itself, which has as a consequence similarity in their electronic and vibrational properties. Here, we study the electronic band structure, phonon dispersion, and Raman spectra of these graphynes within an \textit{ab-initio}-based non-orthogonal tight-binding model. In particular, the predicted Raman spectra exhibit a few intense resonant Raman lines, which can be used for identification of the three graphynes by their Raman spectra for future applications in nanoelectronics.

cond-mat.mes-hall↗

arXiv2013

Electronic transport through ordered and disordered graphene grain boundaries

The evolution of electronic wave packets (WPs) through grain boundaries (GBs) of various structures in graphene was investigated by the numerical solution of the time-dependent Schroedinger equation. WPs were injected from a simulated STM tip placed above one of the grains. Electronic structure of the GBs was calculated by ab-initio and tight-binding methods. Two main factors governing the energy dependence of the transport have been identified: the misorientation angle of the two adjacent graphene grains and the atomic structure of the GB. In case of an ordered GB made of a periodic repetition of pentagon-heptagon pairs, it was found that the transport at high and low energies is mainly determined by the misorientation angle, but the transport around the Fermi energy is correlated with the electronic structure of the GB. A particular line defect with zero misorientation angle (Lahiri et al, Nat Nanotechnol 2010,5:326) behaves as a metallic nanowire and shows electron-hole asymmetry for hot electrons or holes. To generate disordered GBs, found experimentally in CVD graphene samples, a Monte-Carlo-like procedure has been developed. Results show a reduced transport for the disordered GBs, primarily attributed to electronic localized states caused by C atoms with only two covalent bonds.

cond-mat.mes-hall↗

arXiv2013

Electronic states of disordered grain boundaries in graphene prepared by chemical vapor deposition

Perturbations of the two dimensional carbon lattice of graphene, such as grain boundaries, have significant influence on the charge transport and mechanical properties of this material. Scanning tunneling microscopy measurements presented here show that localized states near the Dirac point dominate the local density of states of grain boundaries in graphene grown by chemical vapor deposition. Such low energy states are not reproduced by theoretical models which treat the grain boundaries as periodic dislocation-cores composed of pentagonal-heptagonal carbon rings. Using ab initio calculations, we have extended this model to include disorder, by introducing vacancies into a grain boundary consisting of periodic dislocation-cores. Within the framework of this model we were able to reproduce the measured density of states features. We present evidence that grain boundaries in graphene grown on copper incorporate a significant amount of disorder in the form of two-coordinated carbon atoms.

cond-mat.mes-hall↗

arXiv2013

Theoretical 2D Raman band of strained graphene

We study the 2D Raman band of in-plane uniaxially strained graphene within a non-orthogonal tight-binding model. At non-zero strain, the obtained 2D band splits into two subbands at strain angles $0^{\circ}$ and $30^{\circ}$ or into three subbands at intermediate angles. The evolution of the 2D subbands is calculated systematically in the range of the accessible strains from -1% to 3% and for the commonly used laser photon energy from 1.5 eV to 3.0 eV. The strain rate and dispersion rate of the 2D subbands are derived and tabulated. In particular, these two quantities show large variations up to 50%. The results on the 2D subbands can be used for detecting and monitoring strain in graphene for nanoelectronics applications.

cond-mat.mes-hall↗

arXiv2012

Long-range interactions between substitutional nitrogen dopants in graphene: electronic properties calculations

Being a true two-dimensional crystal, graphene has special properties. In particular, a point-like defect in graphene may have effects in the long range. This peculiarity questions the validity of using a supercell geometry in an attempt to explore the properties of an isolated defect. Still, this approach is often used in ab-initio electronic structure calculations, for instance. How does this approach converge with the size of the supercell is generally not tackled for the obvious reason of keeping the computational load to an affordable level. The present paper addresses the problem of substitutional nitrogen doping of graphene. DFT calculations have been performed for 9x9 and 10x10 supercells. Although these calculations correspond to N concentrations that differ by about 10%, the local densities of states on and around the defects are found to depend significantly on the supercell size. Fitting the DFT results by a tight-binding Hamiltonian makes it possible to explore the effects of a random distribution of the substitutional N atoms, in the case of finite concentrations, and to approach the case of an isolated impurity when the concentration vanishes. The tight-binding Hamiltonian is used to calculate the STM image of graphene around an isolated N atom. STM images are also calculated for graphene doped with 0.5 % concentration of nitrogen. The results are discussed in the light of recent experimental data and the conclusions of the calculations are extended to other point defects in graphene.

cond-mat.mtrl-sci↗

arXiv2012

Theoretical polarization dependence of the two-phonon double-resonant Raman spectra of graphene

The experimental Raman spectra of graphene exhibit a few intense two-phonon bands, which are enhanced through double-resonant scattering processes. Though there are many theoretical papers on this topic, none of them predicts the spectra within a single model. Here, we present results for the two-phonon Raman spectra of graphene calculated by means of the quantum perturbation theory. The electron and phonon dispersions, electronic lifetime, electron-photon and electron-phonon matrix elements, are all obtained within a density-functional-theory-based non-orthogonal tight-binding model. We study systematically the overtone and combination two-phonon Raman bands, and, in particular, the energy and polarization dependence of their Raman shift and intensity. We find that the ratio of the integrated intensities for parallel and cross polarized light for all two-phonon bands is between 0.33 and 0.42. Our results are in good agreement with the available experimental data.

cond-mat.mes-hall↗

arXiv2009

Tuning the electronic structure of graphene by ion irradiation

Mechanically exfoliated graphene layers deposited on SiO2 substrate were irradiated with Ar+ ions in order to experimentally study the effect of atomic scale defects and disorder on the low-energy electronic structure of graphene. The irradiated samples were investigated by scanning tunneling microscopy and spectroscopy measurements, which reveal that defect sites, besides acting as scattering centers for electrons through local modification of the on-site potential, also induce disorder in the hopping amplitudes. The most important consequence of the induced disorder is the substantial reduction in the Fermi velocity, revealed by bias-dependent imaging of electron-density oscillations observed near defect sites.

cond-mat.mes-hall↗

arXiv2008

Tailoring the atomic structure of graphene nanoribbons by STM lithography

The practical realization of nano-scale electronics faces two major challenges: the precise engineering of the building blocks and their assembly into functional circuits. In spite of the exceptional electronic properties of carbon nanotubes only basic demonstration-devices have been realized by time-consuming processes. This is mainly due to the lack of selective growth and reliable assembly processes for nanotubes. However, graphene offers an attractive alternative. Here we report the patterning of graphene nanoribbons (GNRs) and bent junctions with nanometer precision, well-defined widths and predetermined crystallographic orientations allowing us to fully engineer their electronic structure using scanning tunneling microscope (STM) lithography. The atomic structure and electronic properties of the ribbons have been investigated by STM and tunneling spectroscopy measurements. Opening of confinement gaps up to 0.5 eV, allowing room temperature operation of GNR-based devices, is reported. This method avoids the difficulties of assembling nano-scale components and allows the realization of complete integrated circuits, operating as room temperature ballistic electronic devices.

cond-mat.mes-hall↗

arXiv2005

Near-field Electrodynamics of Atomically Doped Carbon Nanotubes

We develop a quantum theory of near-field electrodynamical properties of carbon nanotubes and investigate spontaneous decay dynamics of excited states and van der Waals attraction of the ground state of an atomic system close to a single-wall nanotube surface. Atomic spontaneous decay exhibits vacuum-field Rabi oscillations -- a principal signature of strong atom-vacuum-field coupling. The strongly coupled atomic state is nothing but a 'quasi-1D cavity polariton'. Its stability is mainly determined by the atom-nanotube van der Waals interaction. Our calculations of the ground-state atom van der Waals energy performed within a universal quantum mechanical approach valid for both weak and strong atom-field coupling demonstrate the inapplicability of conventional weak-coupling-based van der Waals interaction models in a close vicinity of the nanotube surface.

cond-mat.mes-hall↗

arXiv2004

van der Waals energy under strong atom-field coupling in doped carbon nanotubes

Using a unified macroscopic QED formalism, we derive an integral equation for the van der Waals energy of a two-level atomic system near a carbon nanotube. The equation is valid for both strong and weak atom-vacuum-field coupling. By solving it numerically, we demonstrate the inapplicability of weak-coupling-based van der Waals interaction models in a close vicinity of the nanotube surface.

cond-mat.mes-hall↗