arXiv subjects

Stephan Roche

Publications and source records attributed to Stephan Roche.

At least 109 records · Page 6Linked to original sources

arXiv2014

Impact of graphene polycrystallinity on the performance of graphene field-effect transistors

We have used a multi-scale physics-based model to predict how the grain size and different grain boundary morphologies of polycrystalline graphene will impact the performance metrics of graphene field-effect transistors. We show that polycrystallinity has a negative impact on the transconductance, which translates to a severe degradation of the maximum and cutoff frequencies. On the other hand, polycrystallinity has a positive impact on current saturation, and a negligible effect on the intrinsic gain. These results reveal the complex role played by graphene grain boundaries, and can be used to guide the further development and optimization of graphene-based electronic devices.

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arXiv2013

Model of the Electrostatics and Tunneling Current of Metal-Graphene Junctions and Metal-Insulator-Graphene Heterostructures

In this paper we present a comprehensive model for the tunneling current of the metal-insulator-graphene heterostructure, based on the Bardeen Transfer Hamiltonian method, of the metal-insulator-graphene heterostructure. As a particular case we have studied the metal-graphene junction, unveiling the role played by different electrical and physical parameters in determining the differential contact resistance.

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arXiv2013

Broken Symmetries, Zero-Energy Modes, and Quantum Transport in Disordered Graphene: From Supermetallic to Insulating Regimes

The role of defect-induced zero-energy modes on charge transport in graphene is investigated using Kubo and Landauer transport calculations. By tuning the density of random distributions of monovacancies either equally populating the two sublattices or exclusively located on a single sublattice, all conduction regimes are covered from direct tunneling through evanescent modes to mesoscopic transport in bulk disordered graphene. Depending on the transport measurement geometry, defect density, and broken sublattice-symmetry, the Dirac point conductivity is either exceptionally robust against disorder (supermetallic state) or suppressed through a gap opening or by algebraic localization of zero-energy modes, whereas weak localization and the Anderson insulating regime are obtained for higher energies. These findings clarify the contribution of zero-energy modes to transport at the Dirac point, hitherto controversial.

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arXiv2013

Atomistic Boron-Doped Graphene Field Effect Transistors: A Route towards Unipolar Characteristics

We report fully quantum simulations of realistic models of boron-doped graphene-based field effect transistors, including atomistic details based on DFT calculations. We show that the self-consistent solution of the three-dimensional (3D) Poisson and Schrödinger equations with a representation in terms of a tight-binding Hamiltonian manages to accurately reproduce the DFT results for an isolated boron-doped graphene nanoribbon. Using a 3D Poisson/Schrödinger solver within the Non-Equilibrium Green's Functions (NEGF) formalism, self-consistent calculations of the gate-screened scattering potentials induced by the boron impurities have been performed, allowing the theoretical exploration of the tunability of transistor characteristics. The boron-doped graphene transistors are found to approach unipolar behavior as the boron concentration is increased, and by tuning the density of chemical dopants the electron-hole transport asymmetry can be finely adjusted. Correspondingly, the onset of a mobility gap in the device is observed. Although the computed asymmetries are not sufficient to warrant proper device operation, our results represent an initial step in the direction of improved transfer characteristics and, in particular, the developed simulation strategy is a powerful new tool for modeling doped graphene nanostructures.

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arXiv2013

Splitting of the Zero-Energy Landau Level and Universal Dissipative Conductivity at Critical Points in Disordered Graphene

We report on robust features of the longitudinal conductivity ($σ_{xx}$) of the graphene zero-energy Landau level in presence of disorder and varying magnetic fields. By mixing an Anderson disorder potential with a low density of sublattice impurities, the transition from metallic to insulating states is theoretically explored as a function of Landau-level splitting, using highly efficient real-space methods to compute the Kubo conductivities (both $σ_{xx}$ and Hall $σ_{xy}$). As long as valley-degeneracy is maintained, the obtained critical conductivity $σ_{xx}\simeq 1.4 e^{2}/h$ is robust upon disorder increase (by almost one order of magnitude) and magnetic fields ranging from about 2 to 200 Tesla. When the sublattice symmetry is broken, $σ_{xx}$ eventually vanishes at the Dirac point owing to localization effects, whereas the critical conductivities of pseudospin-split states (dictating the width of a $σ_{xy}=0$ plateau) change to $σ_{xx}\simeq e^{2}/h$, regardless of the splitting strength, superimposed disorder, or magnetic strength. These findings point towards the non dissipative nature of the quantum Hall effect in disordered graphene in presence of Landau level splitting.

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arXiv2013

Non-perturbative laser effects on the electrical properties of graphene nanoribbons

The use of Floquet theory combined with a realistic description of the electronic structure of illuminated graphene and graphene nanoribbons is developed to assess the emergence of non-adiabatic and non-perturbative effects on the electronic properties. Here, we introduce an efficient computational scheme and illustrate its use by applying it to graphene nanoribbons in the presence of both linear and circular polarization. The interplay between confinement due to the finite sample size and laser-induced transitions is shown to lead to sharp features on the average conductance and density of states. Particular emphasis is given to the emergence of the bulk limit response.

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arXiv2012

Laser-induced effects on the electronic features of graphene nanoribbons

We study the interplay between lateral confinement and photon-induced processes on the electronic properties of illuminated graphene nanoribbons. We find that by tuning the device setup (edges geometries, ribbon width and polarization direction), a laser with frequency Ω may either not affect the electronic structure, or induce bandgaps or depletions at \hbar Ω/2, and/or at other energies not commensurate with half the photon energy. Similar features are also observed in the dc conductance, suggesting the use of the polarization direction to switch on and off the graphene device. Our results could guide the design of novel types of optoelectronic nano-devices.

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arXiv2012

Embedded Boron Nitride Domains In Graphene Nanoribbons For Transport Gap Engineering

We numerically investigate the impact of boron nitride (BN) domains on the transport properties of graphene nanoribbons with lengths ranging from a few to several hundreds of nanometers and lateral size up to 4 nm. By varying the size and morphology of the BN islands embedded in the graphene matrix, a wide transport tunability is obtained from perfect insulating interfaces to asymmetric electron-hole transmission profiles, providing the possibility to engineer mobility gaps to improve device performances. Even in the low-density limit of embedded BN islands, transport properties are found to be highly dependent on both the BN-domain shape and the size with a strong tendency toward an insulating regime when increasing the number of ionic bonds in the ribbon. This versatility of conduction properties offers remarkable opportunities for transport gap engineering for the design of complex device architectures based on a newly synthesized one-atom hybrid layered material.

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arXiv2012

Three-dimensional Models of Topological Insulator Films: Dirac Cone Engineering and Spin Texture Robustness

We have designed three-dimensional models of topological insulator thin films, showing a tunability of the odd number of Dirac cones on opposite surfaces driven by the atomic-scale geometry at the boundaries. This enables creation of a single Dirac cone at the $Γ$-point as well as possible suppression of quantum tunneling between Dirac states at opposite surfaces (and gap formation), when opposite surfaces are geometrically differentiated. The spin texture of surface states was found to change from a spin-momentum-locking symmetry to a progressive loss in surface spin polarization upon the introduction of bulk disorder, related to the penetration of boundary states inside the bulk. These findings illustrate the richness of the Dirac physics emerging in thin films of topological insulators and may prove utile for engineering Dirac cones and for quantifying bulk disorder in materials with ultraclean surfaces.

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arXiv2012

Insulating Behavior of an Amorphous Graphene Membrane

We investigate the charge transport properties of planar amorphous graphene that is fully topologically disordered, in the form of sp2 three-fold coordinated networks consisting of hexagonal rings, but also including many pentagons and heptagons distributed in a random fashion. Using the Kubo transport methodology and the Lanczos method, the density of states, mean free paths and semiclassical conductivities of such amorphous graphene membranes are computed. Despite a large increase in the density of states close to the charge neutrality point, all electronic properties are dramatically degraded, evidencing an Anderson insulating state caused by topological disorder alone. These results are supported by Landauer-Buttiker conductance calculations, which show a localization length as short as 5 nanometers

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arXiv2012

Transport properties of 2D graphene containing structural defects

We propose an extensive report on the simulation of electronic transport in 2D graphene in presence of structural defects. Amongst the large variety of such defects in sp$^2$ carbon-based materials, we focus on the Stone-Wales defect and on two divacancy-type reconstructed defects. First, based on ab initio calculations, a tight-binding model is derived to describe the electronic structure of these defects. Then, semiclassical transport properties including the elastic mean free paths, mobilities and conductivities are computed using an order-N real-space Kubo-Greenwood method. A plateau of minimum conductivity ($σ^{min}_{sc}= 4e^2/πh$) is progressively observed as the density of defects increases. This saturation of the decay of conductivity to $σ^{min}_{sc}$ is associated with defect-dependent resonant energies. Finally, localization phenomena are captured beyond the semiclassical regime. An Anderson transition is predicted with localization lengths of the order of tens of nanometers for defect densities around 1%.

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arXiv2011

Quenching of the quantum Hall effect in graphene with scrolled edges

Edge nanoscrolls are shown to strongly influence transport properties of suspended graphene in the quantum Hall regime. The relatively long arc length of the scrolls in combination with their compact transverse size results in formation of many nonchiral transport channels in the scrolls. They short-circuit the bulk current paths and inhibit the observation of the quantized two-terminal resistance. Unlike competing theoretical proposals, this mechanism of disrupting the Hall quantization in suspended graphene is not caused by ill-chosen placement of the contacts, singular elastic strains, or a small sample size.

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arXiv2011

Inducing and Optimizing Magnetism in Graphene Nanomesh

Using first-principles calculations, we explore the electronic and magnetic properties of graphene nanomesh (GNM), a regular network of large vacancies, produced either by lithography or nanoimprint. When removing an equal number of A and B sites of the graphene bipartite lattice, the nanomesh made mostly of zigzag (armchair) type edges exhibit antiferromagnetic (spin unpolarized) states. In contrast, in situation of sublattice symmetry breaking, stable ferri(o)magnetic states are obtained. For hydrogen-passivated nanomesh, the formation energy is dramatically decreased, and ground state is found to strongly depend on the vacancies shape and size. For triangular shaped holes, the obtained net magnetic moments increase with the number difference of removed A and B sites in agreement with Lieb's theorem for even A+B. For odd A+B triangular meshes and all cases of non-triangular nanomeshes including the one with even A+B, Lieb's theorem does not hold anymore which can be partially attributed to introduction of armchair edges. In addition, large triangular shaped GNM could be as robust as non-triangular GNMs, providing possible solution to overcome one of crucial challenges for the sp-magnetism. Finally, significant exchange splitting values as large as $\sim 0.5$ eV can be obtained for highly asymmetric structures evidencing the potential of GNM for room temperature carbon based spintronics. These results demonstrate that a turn from 0-dimensional graphene nanoflakes throughout 1-dimensional graphene nanoribbons with zigzag edges to GNM breaks localization of unpaired electrons and provides deviation from the rules based on Lieb's theorem. Such delocalization of the electrons leads the switch of the ground state of system from antiferromagnetic narrow gap insulator discussed for graphene nanoribons to ferromagnetic or nonmagnetic metal.

cond-mat.mtrl-sci↗

arXiv2011

Quantum Transport in Chemically-modified Two-Dimensional Graphene: From Minimal Conductivity to Anderson Localization

An efficient computational methodology is used to explore charge transport properties in chemically-modified (and randomly disordered) graphene-based materials. The Hamiltonians of various complex forms of graphene are constructed using tight-binding models enriched by first-principles calculations. These atomistic models are further implemented into a real-space order-N Kubo-Greenwood approach, giving access to the main transport length scales (mean free paths, localization lengths) as a function of defect density and charge carrier energy. An extensive investigation is performed for epoxide impurities with specific discussions on both the existence of a minimum semi-classical conductivity and a crossover between weak to strong localization regime. The 2D generalization of the Thouless relationship linking transport length scales is here illustrated based on a realistic disorder model.

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arXiv2011

Polaron Transport in Organic Crystals: Temperature Tuning of Disorder Effects

We explore polaronic quantum transport in three-dimensional models of disordered organic crystals with strong coupling between electronic and vibrational degrees of freedom. By studying the polaron dynamics in a static disorder environment, temperature dependent mobilities are extracted and found to exhibit different fingerprints depending on the strength of the disorder potential. At low temperatures and for strong enough disorder, coherence effects induce weak localization of polarons. These effects are reduced with increasing temperature (thermal disorder) resulting in mobility increase. However at a transition temperature, phonon-assisted contributions driven by polaron-phonon scattering prevail, provoking a downturn of the mobility. The results provide an alternative scenario to discuss controversial experimental features in molecular crystals.

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arXiv2011

Graphene: Piecing it together

Graphene has a multitude of striking properties that make it an exceedingly attractive material for various applications, many of which will emerge over the next decade. However, one of the most promising applications lie in exploiting its peculiar electronic properties which are governed by its electrons obeying a linear dispersion relation. This leads to the observation of half integer quantum hall effect and the absence of localization. The latter is attractive for graphene-based field effect transistors. However, if graphene is to be the material for future electronics, then significant hurdles need to be surmounted, namely, it needs to be mass produced in an economically viable manner and be of high crystalline quality with no or virtually no defects or grains boundaries. Moreover, it will need to be processable with atomic precision. Hence, the future of graphene as a material for electronic based devices will depend heavily on our ability to piece graphene together as a single crystal and define its edges with atomic precision. In this progress report, the properties of graphene that make it so attractive as a material for electronics is introduced to the reader. The focus then centers on current synthesis strategies for graphene and their weaknesses in terms of electronics applications are highlighted.

cond-mat.mtrl-sci↗

arXiv2011

Tuning laser-induced bandgaps in graphene

Could a laser field lead to the much sought-after tunable bandgaps in graphene? By using Floquet theory combined with Green's functions techniques, we predict that a laser field in the mid-infrared range can produce observable bandgaps in the electronic structure of graphene. Furthermore, we show how they can be tuned by using the laser polarization. Our results could serve as a guidance to design opto-electronic nano-devices.

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arXiv2011

Magnetoresistance and Magnetic Ordering Fingerprints in Hydrogenated Graphene

Spin-dependent features in the conductivity of graphene, chemically modified by a random distribution of hydrogen adatoms, are explored theoretically. The spin effects are taken into account using a mean-field self-consistent Hubbard model derived from first-principles calculations. A Kubo-Greenwood transport methodology is used to compute the spin-dependent transport fingerprints of weakly hydrogenated graphene-based systems with realistic sizes. Conductivity responses are obtained for paramagnetic, antiferromagnetic, or ferromagnetic macroscopic states, constructed from the mean-field solutions obtained for small graphene supercells. Magnetoresistance signals up to $\sim 7%$ are calculated for hydrogen densities around 0.25%. These theoretical results could serve as guidance for experimental observation of induced magnetism in graphene.

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