arXiv subjects

F. M. Peeters

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

At least 145 records · Page 8Linked to original sources

arXiv2015

Electron polarization function and plasmons in metallic armchair graphene nanoribbons

We calculate the polarization function of Dirac fermions in metallic armchair graphene nanoribbons for an arbitrary temperature and doping. We find that at finite temperatures due to the phase space redistribution among inter-band and intra-band electronic transitions in the conduction and valence bands, the full polarization function becomes independent of the temperature and the position of the chemical potential. As a result, for a given width of nanoribbons there exists a single plasmon mode, with the energy dispersion determined by the graphene's fine structure constant. In Coulomb-coupled nanoribbons, this plasmon splits into the basic in-phase and out-of-phase plasmon modes, with the splitting energy determined additionally by the inter-ribbon spacing.

cond-mat.mes-hall↗

arXiv2015

Vacancy Formation and Oxidation Characteristics of Single Layer TiS3

The structural, electronic, and magnetic properties of pristine, defective, and oxidized monolayer TiS3 are investigated using first-principles calculations in the framework of density functional theory. We found that a single layer of TiS3 is a direct band gap semiconductor, and the bonding nature of the crystal is fundamentally different from other transition metal chalcogenides. The negatively charged surfaces of single layer TiS3 makes this crystal a promising material for lubrication applications. The formation energies of possible vacancies, i.e. S, Ti, TiS, and double S, are investigated via total energy optimization calculations. We found that the formation of a single S vacancy was the most likely one among the considered vacancy types. While a single S vacancy results in a nonmagnetic, semiconducting character with an enhanced band gap, other vacancy types induce metallic behavior with spin polarization of 0.3-0.8 μB. The reactivity of pristine and defective TiS3 crystals against oxidation was investigated using conjugate gradient calculations where we considered the interaction with atomic O, O2, and O3. While O2 has the lowest binding energy with 0.05-0.07 eV, O3 forms strong bonds stable even at moderate temperatures. The strong interaction (3.9-4.0 eV) between atomic O and TiS3 results in dissociative adsorption of some O-containing molecules. In addition, the presence of S-vacancies enhances the reactivity of the surface with atomic O, whereas it had a negative effect on the reactivity with O2 and O3 molecules.

cond-mat.mes-hall↗

arXiv2015

Theory of anharmonic phonons in 2D crystals

Anharmonic effects in an atomic monolayer thin crystal with honeycomb lattice structure are investigated by analytical and numerical lattice dynamical methods. Starting from a semi-empirical model for anharmonic couplings of third and fourth order, we study the in-plane and out-of-plane (flexural) mode components of the generalized wave vector dependent Grüneisen parameters, the thermal tension and the thermal expansion coefficients as function of temperature and crystal size. From the resonances of the displacement-displacement correlation functions we obtain the renormalization and decay rate of in-plane and flexural phonons as function of temperature, wave vector and crystal size in the classical and in the quantum regime. Quantitative results are presented for graphene. There we find that the transition temperature from negative to positive thermal expansion is lowered with smaller system size and by renormalization of the flexural mode frequency. Extensive numerical analysis throughout the Brillouin zone explores various decay and scattering channels. The relative importance of Normal and Umklapp processes is investigated. The work is complementary to crystalline membrane theory and computational studies of anharmonic effects in two-dimensional crystals.

cond-mat.mtrl-sci↗

arXiv2015

Spin-orbit interaction controlled properties of two-dimensional superlattices: Spintronic crystals

The band structure of two-dimensional artificial superlattices in the presence of (Rashba-type) spin-orbit interaction (SOI) is presented. The position and shape of the energy bands in these spintronic crystals depend on the geometry as well as the strength of the SOI, which can be tuned by external gate voltages. For finite mesoscopic arrays we show that their conductance properties can be understood from these spin-dependent band diagrams.

cond-mat.mes-hall↗

arXiv2015

High temperature conductance of a two-dimensional superlattice controlled by spin-orbit interaction

Rashba-type spin-orbit interaction (SOI) controlled band structure of a two-dimensional superlattice allows for the modulation of the conductance of finite size devices by changing the strength of the SOI. We consider rectangular arrays and find that the temperature dependence of the conductance disappears for high temperatures, but the strength of the SOI still affects the conductance at these temperatures. The modulation effect can be seen even in the presence of strong dephasing, which can be important in case of practical applications.

cond-mat.mes-hall↗

arXiv2015

Oscillating spin-orbit interaction in two-dimensional superlattices: sharp transmission resonances and time-dependent spin polarized currents

We consider ballistic transport through a lateral, two-dimensional superlattice with experimentally realizable, sinusoidally oscillating Rashba-type spin-orbit interaction. The periodic structure of the rectangular lattice produces a spin-dependent miniband structure for static SOI. Using Floquet theory, transmission peaks are shown to appear in the mini-bandgaps as a consequence of the additional, time-dependent SOI. A detailed analysis shows that this effect is due to the generation of harmonics of the driving frequency, via which e.g., resonances that cannot be excited in the case of static SOI become available. Additionally, the transmitted current shows space and time-dependent partial spin-polarization, in other words, polarization waves propagate through the superlattice.

cond-mat.mes-hall↗

arXiv2015

GraphAne: From Synthesis to Applications

Atomically thin crystals have recently been the focus of attention in particular after the synthesis of graphene, a monolayer hexagonal crystal structure of carbon. In this novel material class the chemically derived graphenes have attracted tremendous interest. It was shown that although bulk graphite is a chemically inert material, the surface of single layer graphene is rather reactive against individual atoms. So far, synthesis of several graphene derivatives have been reported such as hydrogenated graphene "graphane" (CH), fluorographene (CF) and chlorographene (CCl). Moreover, the stability of bromine and iodine covered graphene were predicted using computational tools. Among these derivatives, easy synthesis, insulating electronic behavior and reversibly tunable crystal structure of graphane make this material special for future ultra-thin device applications. This overview, surveys structural, electronic, magnetic, vibrational and mechanical properties of graphane. We also present a detailed overview of research efforts devoted to the computational modeling of graphane and its derivatives. Furthermore recent progress in synthesis techniques and possible applications of graphane are reviewed as well.

cond-mat.mtrl-sci↗

arXiv2015

Hexagonal AlN: Dimensional-Crossover-Driven Bandgap Transition

Motivated by a recent experiment that reported the successful synthesis of hexagonal (h) AlN [Tsipas et al. Appl. Phys. Lett. 103, 251605 (2013)] we investigate structural, electronic and vibrational properties of bulk, bilayer and monolayer structures of h-AlN by using first-principles calculations. We show that the hexagonal phase of the bulk h-AlN is a stable direct-bandgap semiconductor. Calculated phonon spectrum displays a rigid-layer shear mode at 274 cm-1 and an Eg mode at 703 cm-1 which are observable by Raman measurements. In addition, single layer h-AlN is an indirect-bandgap semiconductor with a nonmagnetic ground state. For the bilayer structure, AA' type stacking is found to be the most favorable one and interlayer interaction is strong. While N-layered h-AlN is an indirect bandgap semiconductor for N=1-10, we predict that thicker structures (N>10) have a direct-bandgap at the Gamma-point. The number-of-layer-dependent bandgap transitions in h-AlN is interesting in that it is significantly different from the indirect-to- direct crossover obtained in the transition metal dichalcogenides.

cond-mat.mtrl-sci↗

arXiv2015

Anisotropic exciton Stark shift in black phosphorus

We calculate the excitonic spectrum of few-layer black phosphorus by direct diagonalization of the effective mass Hamiltonian in the presence of an applied in-plane electric field. The strong attractive interaction between electrons and holes in this system allows one to investigate the Stark effect up to very high ionizing fields, including also the excited states. Our results show that the band anisotropy in black phosphorus becomes evident in the direction dependent field induced polarizability of the exciton.

cond-mat.mes-hall↗

arXiv2015

Hamiltonian of a many-electron system with single-electron and electron-pair states in a two-dimensional periodic potential

Based on the metastable electron-pair energy band in a two-dimensional (2D) periodic potential obtained previously by Hai and Castelano [J. Phys.: Condens. Matter 26, 115502 (2014)], we present in this work a Hamiltonian of many electrons consisting of single electrons and electron pairs in the 2D system. The electron-pair states are metastable of energies higher than those of the single-electron states at low electron density. We assume two different scenarios for the single-electron band. When it is considered as the lowest conduction band of a crystal, we compare the obtained Hamiltonian with the phenomenological model Hamiltonian of a boson-fermion mixture proposed by Friedberg and Lee [Phys. Rev. B 40, 6745 (1989)]. Single-electron-electron-pair and electron-pair-electron-pair interaction terms appear in our Hamiltonian and the interaction potentials can be determined from the electron-electron Coulomb interactions. When we consider the single-electron band as the highest valence band of a crystal, we show that holes in this valence band are important for stabilization of the electron-pair states in the system.

cond-mat.supr-con↗

arXiv2015

Graphene Ripples as a Realization of a Two-Dimensional Ising Model: A Scanning Tunneling Microscope Study

Ripples in pristine freestanding graphene naturally orient themselves in an array that is alternately curved-up and curved-down; maintaining an average height of zero. Using scanning tunneling microscopy (STM) to apply a local force, the graphene sheet will reversibly rise and fall in height until the height reaches 60-70 percent of its maximum at which point a sudden, permanent jump occurs. We successfully model the ripples as a spin-half Ising magnetic system, where the height of the graphene is the spin. The permanent jump in height, controlled by the tunneling current, is found to be equivalent to an antiferromagnetic-to-ferromagnetic phase transition. The thermal load underneath the STM tip alters the local tension and is identified as the responsible mechanism for the phase transition. Four universal critical exponents are measured from our STM data, and the model provides insight into the statistical role of graphenes unusual negative thermal expansion coefficient.

cond-mat.mes-hall↗

arXiv2014

The Tomasch effect in nanoscale superconductors

The Tomasch effect (TE) is due to quasiparticle interference (QPI) as induced by a nonuniform superconducting order parameter, which results in oscillations in the density of states (DOS) at energies above the superconducting gap. Quantum confinement in nanoscale superconductors leads to an inhomogenerous distribution of the Cooper-pair condensate, which we found triggers the manifestation of a new TE. We investigate the electronic structure of the nanoscale superconductors by solving the Bogoliubov-de Gennes (BdG) equations self-consistently and obtain the TE determined by two types of processes, involving two or three particle QPIs. Both types of QPIs result in additional BCS-like Bogoliubov-quasiparticles and BCS-like energy gaps leading to oscillations in the DOS and modulated wave patterns in the local density of states. These effects are strongly related to the symmetries of the system. A reduced $4 \times 4$ inter-subbands BdG Hamiltonian is established in order to describe analytically the TE of two-QPIs. Our study is relevant to nanoscale superconductors, either nanowires or thin films, Bose-Einsten condensates and confined systems such as two-dimensional electron gas interface superconductivity.

cond-mat.supr-con↗

arXiv2014

Position-dependent effect of non-magnetic impurities on superconducting properties of nanowires

Anderson's theorem states that non-magnetic impurities do not change the bulk properties of conventional superconductors. However, as the dimensionality is reduced, the effect of impurities becomes more significant. Here we investigate superconducting nanowires with diameter less than the superconducting coherence length by using a microscopic description based on the Bogoliubov-de Gennes method. We find that: 1) impurities strongly affect the superconducting properties, 2) the effect is impurity position-dependent, and 3) it exhibits opposite behavior for resonant and off-resonant wire widths. We show that this is due to the interplay between the shape resonances of the order parameter and the sub-band energy spectrum induced by the lateral quantum confinement. These effects can be used to manipulate the Josephson current, filter electrons by subband and investigate the symmetries of the superconducting subbands.

cond-mat.supr-con↗

arXiv2014

Multilayer graphene, Moiré patterns, grain boundaries and defects identified by scanning tunneling microscopy on the m-plane, non-polar surface of SiC

Epitaxial graphene is grown on a non-polar n+ 6H-SiC m-plane substrate and studied using atomic scale scanning tunneling microscopy. Multilayer graphene is found throughout the surface and exhibits rotational disorder. Moiré patterns of different spatial periodicities are found, and we found that as the wavelength increases, so does the amplitude of the modulations. This relationship reveals information about the interplay between the energy required to bend graphene and the interaction energy, i.e. van der Waals energy, with the graphene layer below. Our experiments are supported by theoretical calculations which predict that the membrane topographical amplitude scales with the Moiré pattern wavelength, L as L^-1 + αL^-2.

cond-mat.mes-hall↗

arXiv2014

Thermal mirror buckling in freestanding graphene locally controlled by scanning tunneling microscopy

Knowledge of and control over the curvature of ripples in freestanding graphene are desirable for fabricating and designing flexible electronic devices, and recent progress in these pursuits has been achieved using several advanced techniques such as scanning tunneling microscopy. The electrostatic forces induced through a bias voltage (or gate voltage) were used to manipulate the interaction of freestanding graphene with a tip (substrate). Such forces can cause large movements and sudden changes in curvature through mirror buckling. Here we explore an alternative mechanism, thermal load, to control the curvature of graphene. We demonstrate thermal mirror buckling of graphene by scanning tunneling microscopy and large-scale molecular dynamic simulations. The negative thermal expansion coefficient of graphene is an essential ingredient in explaining the observed effects. This new control mechanism represents a fundamental advance in understanding the influence of temperature gradients on the dynamics of freestanding graphene and future applications with electro-thermal-mechanical nanodevices.

cond-mat.mes-hall↗

arXiv2014

Unusual ultralow frequency fluctuations in freestanding graphene

Intrinsic ripples in freestanding graphene have been exceedingly difficult to study. Individual ripple geometry was recently imaged using scanning tunneling microscopy, but these measurements are limited to static configurations. Thermally-activated flexural phonon modes should generate dynamic changes in curvature. Here we show how to track the vertical movement of a one-square-angstrom region of freestanding graphene using scanning tunneling microscopy, thereby allowing measurement of the out-of-plane time trajectory and fluctuations over long time periods. We also present a model from elasticity theory to explain the very-low-frequency oscillations. Unexpectedly, we sometimes detect a sudden colossal jump, which we interpret as due to mirror buckling. This innovative technique provides a much needed atomic-scale probe for the time-dependent behavior of intrinsic ripples. The discovery of this novel progenitor represents a fundamental advance in the use of scanning tunneling microscopy, which together with the application of a thermal load provides a low-frequency nano-resonator.

cond-mat.mes-hall↗

arXiv2014

Enhancement of electron-hole superfluidity in double few-layer graphene

We propose two coupled electron-hole sheets of few-layer graphene as a new nanostructure to observe superfluidity at enhanced densities and enhanced transition temperatures. For ABC stacked few-layer graphene we show that the strongly correlated electron-hole pairing regime is readily accessible experimentally using current technologies. We find for double trilayer and quadlayer graphene sheets spatially separated by a nano-thick hexagonal boron-nitride insulating barrier, that the transition temperature for electron-hole superfluidity can approach temperatures of 40 K.

cond-mat.supr-con↗

arXiv2014

Rippling, buckling and melting of single- and multi-layer MoS$_2$

Large-scale atomistic simulations using the reactive empirical bond order force field approach is implemented to investigate thermal and mechanical properties of single-layer (SL) and multi-layer (ML) molybdenum disulfide (MoS$_2$). The amplitude of the intrinsic ripples of SL-MoS$_2$ are found to be smaller than those exhibited by graphene (GE). Furthermore, because of the van der Waals interaction between layers, the out-of-plane thermal fluctuations of ML-MoS$_2$ decreases rapidly with increasing number of layers. This trend is confirmed by the buckling transition due to uniaxial stress which occurs for a significantly larger applied tension as compared to graphene. For SL-MoS$_2$, the melting temperature is estimated to be 3700~K which occurs through dimerization followed by the formation of small molecules consisting of 2 to 5 atoms. When different types of vacancies are inserted in the SL-MoS$_2$ it results in a decrease of both the melting temperature as well as the stiffness.

cond-mat.mtrl-sci↗