arXiv subjects

F. M. Peeters

Publications and source records attributed to F. M. Peeters.

At least 127 records · Page 7Linked to original sources

arXiv2016

Optical Properties of GaS-Ca(OH)$_2$ bilayer heterostructure

Finding novel atomically-thin heterostructures and understanding their characteristic properties are critical for developing better nanoscale optoelectronic devices. In this study, we investigate the electronic and optical properties of GaS-Ca(OH)$_2$ heterostructure using first-principle calculations. The band gap of the GaS-Ca(OH)$_2$ heterostructure is significantly reduced when compared with those of the isolated constituent layers. Our calculations show that the GaS-Ca(OH)$_2$ heterostructure is a type-II heterojunction which can be used to separate photoinduced charge carriers where electrons are localized in GaS and holes in the Ca(OH)$_2$ layer. This leads to spatially indirect excitons which are important for solar energy and optoelectronic applications due to their long lifetime. By solving the Bethe-Salpeter equation on top of single shot GW calculation (G$_0$W$_0$) the dielectric function and optical oscillator strength of the constituent monolayers and the heterostructure are obtained. The oscillator strength of the optical transition for GaS monolayer is an order of magnitude larger than Ca(OH)$_2$ monolayer. We also found that the calculated optical spectra of different stacking types of the heterostructure show dissimilarities, although their electronic structures are rather similar. This prediction can be used to determine the stacking type of ultra-thin heterostructures.

cond-mat.mtrl-sci↗

arXiv2016

Electric field induced structural changes of water confined between two graphene layers

An external electric field changes the physical properties of polar-liquids due to the reorientation of their permanent dipoles. For example it should affect significantly the physical properties of water confined in a nanochannel. The latter effect is profoundly enhanced, if the field is applied along the nanochannel. Using molecular dynamics simulations, we predict that an in-plane electric field applied parallel to the channel polarizes water molecules which are confined between two graphene layers, resulting in distinct-ferroelectricity and electrical hysteresis. We found that electric fields alter the in-plane order of the hydrogen bonds: reversing the electric field does not restore the system to the non-polar initial state, instead a residual dipole moment remains in the system. Our study provides insights into the ferroelectric state of water when confined in nanochannels and shows how this can be tuned by an electric field.

cond-mat.mes-hall↗

arXiv2016

Valley filtering using electrostatic potentials in bilayer graphene

Propagation of an electron wave packet through a quantum point contact (QPC) defined by electrostatic gates in bilayer graphene is investigated. The gates provide a bias between the layers, in order to produce an energy gap. If the gates on both sides of the contact produce the same bias, steps in the electron transmission probability are observed, as in the usual QPC. However, if the bias is inverted on one of the sides of the QPC, only electrons belonging to one of the Dirac valleys are allowed to pass, which provides a very efficient valley filtering.

cond-mat.mes-hall↗

arXiv2016

The split-operator technique for the study of spinorial wavepacket dynamics

The split-operator technique for wave packet propagation in quantum systems is expanded here to the case of propagating wave functions describing Schrödinger particles, namely, charge carriers in semiconductor nanostructures within the effective mass approximation, in the presence of Zeeman effect, as well as of Rashba and Dresselhaus spin-orbit interactions. We also demonstrate that simple modifications to the expanded technique allow us to calculate the time evolution of wave packets describing Dirac particles, which are relevant for the study of transport properties in graphene.

cond-mat.mes-hall↗

arXiv2015

An efficient finite-difference scheme for computation of electron states in free-standing and core-shell quantum wires

The electron states in axially symmetric quantum wires are computed by means of the effective-mass Schroedinger equation, which is written in cylindrical coordinates phi, rho, and z. We show that a direct discretization of the Schroedinger equation by central finite differences leads to a non-symmetric Hamiltonian matrix. Because diagonalization of such matrices is more complex it is advantageous to transform it in a symmetric form. This can be done by the Liouville-like transformation proposed by Rizea et al. (Comp. Phys. Comm. 179 (2008) 466-478), which replaces the wave function psi(rho) with the function F(rho)=psi(rho)sqrt(rho) and transforms the Hamiltonian accordingly. Even though a symmetric Hamiltonian matrix is produced by this procedure, the computed wave functions are found to be inaccurate near the origin, and the accuracy of the energy levels is not very high. In order to improve on this, we devised a finite-difference scheme which discretizes the Schroedinger equation in the first step, and then applies the Liouville-like transformation to the difference equation. Such a procedure gives a symmetric Hamiltonian matrix, resulting in an accuracy comparable to the one obtained with the finite element method. The superior efficiency of the new finite-difference (FDM) scheme is demonstrated for a few rho-dependent one-dimensional potentials which are usually employed to model the electron states in free-standing and core-shell quantum wires. The new scheme is compared with the other FDM schemes for solving the effective-mass Schroedinger equation, and is found to deliver energy levels with much smaller numerical error for all the analyzed potentials. Moreover, the PT symmetry is invoked to explain similarities and differences between the considered FDM schemes.

cond-mat.mes-hall↗

arXiv2015

Aharonov-Bohm oscillations in a mesoscopic ring with asymmetric arm-dependent injection

Electron transport through mesoscopic, one-dimensional rings with asymmetric injection into the arms of the ring is studied, in the presence of a Aharonov-Bohm flux, by means of an appropriate $\boldsymbol{S}$ matrix. This matrix is expressed in terms of two parameters one of which ($λ$) accounts phenomenologically for this asymmetric injection into the arms of the ring. In addition, the effect of a scatterer placed in one arm of the ring is considered. Explicit expressions are obtained for the transmission as a function of the incident electron energy, the magnetic field, the asymmetry parameter $λ$, and the strength of the scatterer. Results of the literature for symmetric rings are described by $λ=1$ and readily recovered. We relate our results to rings of finite width.

cond-mat.mes-hall↗

arXiv2015

Spin- and valley-dependent transport through arrays of ferromagnetic silicene junctions

We study ballistic transport of Dirac fermions in silicene through arrays of barriers, of width $d$, in the presence of an exchange field $M$ and a tunable potential of height $U$ or depth $-U$. The spin- and valley-resolved conductances as functions of $U$ or $M$, exhibit resonances away from the Dirac point (DP) and close to it a pronounced dip that becomes a gap when a critical electric field $E_z$ is applied. This gap widens by increasing the number of barriers and can be used to realize electric field-controlled switching of the current. The spin $p_s$ and valley $p_v$ polarizations of the current near the DP increase with $E_z$ or $M$ and can reach 100\% for certain of their values. These field ranges widen significantly by increasing the number of barriers. Also, $p_s$ and $p_v$ oscillate nearly periodically with the separation between barriers or wells and can be inverted by reversing $M$.

cond-mat.mes-hall↗

arXiv2015

AA-stacked bilayer square ice between graphene layers?

Water confined between two layers with separation of a few Angstrom forms layered two- dimensional ice structure. Using large scale molecular dynamics simulations with the adoptable ReaxFF interatomic potential we found that flat monolayer ice with a rhombic-square structure nucleates between graphene layers which is non-polar and non-ferroelectric. Two layers of water are found to crystallize into a square lattice close to the experimental found AA-stacking [G. Algara- Siller et al. Nature 519, 443445 (2015)]. Each layer has a net dipole moment which are in opposite direction. Bilayer ice is also non-polar and non-ferroelectric. For three layer ice we found that each layer has a crystal structure similar to monolayer ice.

cond-mat.mes-hall↗

arXiv2015

Vortical versus skyrmionic states in mesoscopic \emph{p}-wave superconductors

We investigate the superconducting states that arise as a consequence of mesoscopic confinement and a multi-component order parameter in the Ginzburg-Landau model for $p\,$-wave superconductivity. Conventional vortices, but also half-quantum vortices and skyrmions are found as the applied magnetic field and the anisotropy parameters of the Fermi surface are varied. The solutions are well differentiated by a topological charge that for skyrmions is given by the Hopf invariant and for vortices by the circulation of the superconducting velocity. We revealed several unique states combining vortices and skyrmions, their possible reconfiguration with varied magnetic field, as well as the novel temporal and field-induced transitions between vortical and skyrmionic states.

cond-mat.supr-con↗

arXiv2015

Pentagonal Monolayer Crystals of Carbon, Boron Nitride, and Silver Azide

In this study we present a theoretical investigation of structural, electronic and mechanical properties of pentagonal monolayers of carbon (p-graphene), boron nitride (p-B$_{2}$N$_{4}$ and p-B$_{4}$N$_{2}$) and silver azide (p-AgN$_{3}$) by performing state-of-the-art first principles calculations. Our total energy calculations suggest feasible formation of monolayer crystal structures composed entirely of pentagons. In addition, electronic band dispersion calculations indicate that while p-graphene and p-AgN$_{3}$ are semiconductors with indirect bandgaps, p-BN structures display metallic behavior. We also investigate the mechanical properties (in-plane stiffness and the Poisson's ratio) of four different pentagonal structures under uniaxial strain. p-graphene is found to have the highest stiffness value and the corresponding Poisson's ratio is found to be negative. Similarly, p-B$_{2}$N$_{4}$ and p-B$_{4}$N$_{2}$ have negative Poisson's ratio values. On the other hand, the p-AgN$_{3}$ has a large and positive Poisson's ratio. In dynamical stability tests based on calculated phonon spectra of these pentagonal monolayers, we find that only p-graphene and p-B$_{2}$N$_{4}$ are stable, but p-AgN$_{3}$ and p-B$_{4}$N$_{2}$ are vulnerable against vibrational excitations.

cond-mat.mtrl-sci↗

arXiv2015

Electronic and Magnetic Properties of 1T-TiSe2 Nanoribbons

Motivated by the recent synthesis of single layer TiSe2 , we used state-of-the-art density functional theory calculations, to investigate the structural and electronic properties of zigzag and armchair- edged nanoribbons of this material. Our analysis reveals that, differing from ribbons of other ultra-thin materials such as graphene, TiSe2 nanoribbons have some distinctive properties. The electronic band gap of the nanoribbons decreases exponentially with the width and vanishes for ribbons wider than 20 Angstroms. For ultranarrow zigzag-edged nanoribbons we find odd-even oscillations in the band gap width, although their band structures show similar features. Moreover, our detailed magnetic-ground-state analysis reveals that zigzag and armchair edged ribbons have nonmagnetic ground states. Passivating the dangling bonds with hydrogen at the edges of the structures influences the band dispersion. Our results shed light on the characteristic properties of T phase nanoribbons of similar crystal structures.

cond-mat.mes-hall↗

arXiv2015

Veselago lensing in graphene with a p-n junction: classical versus quantum effects

The feasibility of Veselago lensing in graphene with a p-n junction is investigated numerically for realistic injection leads. Two different set-ups with two narrow leads are considered with absorbing or reflecting side edges. This allows us to separately determine the influence of scattering on electron focusing for the edges and the p-n interface. Both semiclassical and tight-binding simulations show a distinctive peak in the transmission probability that is attributed to the Veselago lensing effect. We investigate the robustness of this peak on the width of the injector, the position of the p-n interface and different gate potential profiles. Furthermore, the influence of scattering by both short- and long-range impurities is considered.

cond-mat.mes-hall↗

arXiv2015

Giant paramagnetic Meissner effect in multiband superconductors

Superconductors, ideally diamagnetic when in the Meissner state, can also exhibit paramagnetic behavior due to trapped magnetic flux. In the absence of pinning such paramagnetic response is weak, and ceases with increasing sample thickness. Here we show that in multiband superconductors paramagnetic response can be observed even in slab geometries, and can be far larger than any previous estimate - even multiply larger than the diamagnetic Meissner response for the same applied magnetic field. We link the appearance of this giant paramagnetic response to the broad crossover between conventional Type-I and Type-II superconductors, where Abrikosov vortices interact non-monotonically and multibody effects become important, causing unique flux configurations and their locking in the presence of surfaces.

cond-mat.supr-con↗

arXiv2015

Stable Half-Metallic Monolayers of FeCl$_2$

The structural, electronic and magnetic properties of single layers of Iron Dichloride (FeCl$_{2}$) were calculated using first principles calculations. We found that the 1T phase of the single layer FeCl$_{2}$ is 0.17 eV/unit cell more favorable than its 1H phase. The structural stability is confirmed by phonon calculations. We found that 1T-FeCl$_{2}$ possess three Raman-active (130, 179 and 237 cm$^{-1}$) and one Infrared-active (279 cm$^{-1}$) phonon branches. The electronic band dispersion of the 1T-FeCl$_{2}$ is calculated using both GGA-PBE and DFT-HSE06 functionals. Both functionals reveal that the 1T-FeCl$_{2}$ has a half-metallic ground state with a Curie temperature of 17 K.

cond-mat.mtrl-sci↗

arXiv2015

Magneto-optical transport properties of monolayer phosphorene

The electronic properties of monolayer phosphorene are exotic due to its puckered structure and large intrinsic direct band gap. We derive and discuss its band structure in the presence of a perpendicular magnetic field. Further, we evaluate the magneto-optical Hall and longitudinal optical conductivities, as functions of temperature, magnetic field, and Fermi energy, and show that they are strongly influenced by the magnetic field. The imaginary part of the former and the real part of the latter exhibit regular {\it interband} oscillations as functions of the frequency $ω$ in the range $\hslashω\sim 1.5-2$ eV. Strong {\it intraband} responses in the latter and week ones in the former occur at much lower frequencies. The magneto-optical response can be tuned in the microwave-to-terahertz and visible frequency ranges in contrast with a conventional two-dimensional electron gas or graphene in which the response is limited to the terahertz regime. This ability to isolate carriers in an anisotropic structure may make phosphorene a promising candidate for new optical devices.

cond-mat.mes-hall↗

arXiv2015

Distinct magnetic signatures of fractional vortex configurations in multiband superconductors

Vortices carrying fractions of a flux quantum are predicted to exist in multiband superconductors, where vortex core can split between multiple band-specific components of the superconducting condensate. Using the two-component Ginzburg-Landau model, we examine such vortex configurations in a two-band superconducting slab in parallel magnetic field. The fractional vortices appear due to the band-selective vortex penetration caused by different thresholds for vortex entry within each band-condensate, and stabilize near the edges of the sample. We show that the resulting fractional vortex configurations leave distinct fingerprints in the static measurements of the magnetization, as well as in ac dynamic measurements of the magnetic susceptibility, both of which can be readily used for the detection of these fascinating vortex states in several existing multiband superconductors.

cond-mat.supr-con↗

arXiv2015

Chain-like transitions in Wigner crystals: Sequential or non-sequential?

The structural transitions of the ground state of a system of repulsively interacting particles confined in a quasi-one-dimensional channel, and the effect of the interparticle interaction as well as the functional form of the confinement potential on those transitions are investigated. Although the non-sequential ordering of transitions (non-SOT), i.e. $1$-$2$-$4$-$3$-$4$-$5$-$6$-$...$ sequence of chain configurations with increasing density, is widely robust as predicted in a number of theoretical studies, the sequential ordering of transitions (SOT), i.e.~$1$-$2$-$3$-$4$-$5$-$6$-$...$ chain, is found as the ground state for long-ranged interparticle interaction and hard-wall-like confinement potentials. We found an energy barrier between every two different phases around its transition point, which plays an important role in the preference of the system to follow either a SOT or a non-SOT. However, that preferential transition requires also the stability of the phases during the transition. Additionally, we analyze the effect of a small structural disorder on the transition between the two phases around its transition point. Our results show that a small deformation of the triangular structure, change dramatically the picture of the transition between two phases, removing in a considerable region the non-SOT in the system. This feature could explain the fact that the non-SOT is, up to now, not observed in experimental systems, and suggests a more advanced experimental set-up to detect the non-SOT.

cond-mat.mes-hall↗

arXiv2015

Ag and Au Atoms Intercalated in Bilayer Heterostructures of Transition Metal Dichalcogenides and Graphene

The diffusive motion of metal nanoparticles Au and Ag on monolayer and between bilayer heterostructures of transition metal dichalcogenides and graphene are investigated in the framework of density functional theory. We found that the minimum energy barriers for diffusion and the possibility of cluster formation depend strongly on both the type of nanoparticle and the type of monolayers and bilayers. Moreover, the tendency to form clusters of Ag and Au can be tuned by creating various bilayers. Tunability of the diffusion characteristics of adatoms in van der Waals heterostructures holds promise for controllable growth of nanostructures.

cond-mat.mes-hall↗