arXiv subjects

Young-Woo Son

Publications and source records attributed to Young-Woo Son.

At least 73 records · Page 4Linked to original sources

arXiv2013

Scattering Theory Approach to Inelastic Transport in Nanoscale Systems

We present a scattering-state description for the non-equilibrium multichannel charge transport in the presence of electron-vibration couplings. It is based on an expansion of scattering orders of eigenchannel states. Examining charge transitions between scattering states, we clarifies competing inelastic and elastic scattering processes, and compare with the interpretation based on the non-equilibrium Green's functions formalism. We also derive a general expression for conductance variations in single-channel systems. It provides a comprehensive picture for the variation including the well-known result, the 0.5 rule, from the aspect of interplay between elastic and inelastic scattering processes.

cond-mat.mes-hall↗

arXiv2013

Fano resonance in Raman scattering of graphene

Fano resonances and their strong doping dependence are observed in Raman scattering of single-layer graphene (SLG). As the Fermi level is varied by a back-gate bias, the Raman G band of SLG exhibits an asymmetric line shape near the charge neutrality point as a manifestation of a Fano resonance, whereas the line shape is symmetric when the graphene sample is electron or hole doped. However, the G band of bilayer graphene (BLG) does not exhibit any Fano resonance regardless of doping. The observed Fano resonance can be interpreted as interferences between the phonon and excitonic many-body spectra in SLG. The absence of a Fano resonance in the Raman G band of BLG can be explained in the same framework since excitonic interactions are not expected in BLG.

cond-mat.mes-hall↗

arXiv2013

Ideal Strength of Doped Graphene

While the mechanical distortions change the electronic properties of graphene significantly, the effects of electronic manipulation on its mechanical properties have not been known. Using first-principles calculation methods, we show that, when graphene expands isotropically under equibiaxial strain, both the electron and hole doping can maintain or improve its ideal strength slightly and enhance the critical breaking strain dramatically. Contrary to the isotropic expansions, the electron doping decreases the ideal strength as well as critical strain of uniaxially strained graphene while the hole doping increases the both. Distinct failure mechanisms depending on type of strains are shown to be origins of the different doping induced mechanical stabilities. Our findings may resolve a contradiction between recent experimental and theoretical results on the strength of graphene.

cond-mat.mtrl-sci↗

arXiv2012

Vortex Dynamics in an Annular Bose-Einstein Condensate

We theoretically show that the topology of a non-simply-connected annular atomic Bose-Einstein condensate enforces the inner surface waves to be always excited with outer surface excitations and that the inner surface modes are associated with induced vortex dipoles unlike the surface waves of a simply-connected one with vortex monopoles. Consequently, under stirring to drive an inner surface wave, a peculiar population oscillation between the inner and outer surface is generated regardless of annulus thickness. Moreover, a new vortex nucleation process by stirring is observed that can merge the inner vortex dipoles and outer vortex into a single vortex inside the annulus. The energy spectrum for a rotating annular condensate with a vortex at the center also reveals the distinct connection of the Tkachenko modes of a vortex lattice to its inner surface excitations.

cond-mat.quant-gas↗

arXiv2012

Direct Experimental Evidence of Metal-Mediated Etching of Suspended Graphene

Atomic resolution high angle annular dark field imaging of suspended, single-layer graphene, onto which the metals Cr, Ti, Pd, Ni, Al and Au atoms had been deposited was carried out in an aberration corrected scanning transmission electron microscope. In combination with electron energy loss spectroscopy, employed to identify individual impurity atoms, it was shown that nano-scale holes were etched into graphene, initiated at sites where single atoms of all the metal species except for gold come into close contact with the graphene. The e-beam scanning process is instrumental in promoting metal atoms from clusters formed during the original metal deposition process onto the clean graphene surface, where they initiate the hole-forming process. Our observations are discussed in the light of calculations in the literature, predicting a much lowered vacancy formation in graphene when metal ad-atoms are present. The requirement and importance of oxygen atoms in this process, although not predicted by such previous calculations, is also discussed, following our observations of hole formation in pristine graphene in the presence of Si-impurity atoms, supported by new calculations which predict a dramatic decrease of the vacancy formation energy, when SiOx molecules are present.

cond-mat.mes-hall↗

arXiv2012

A Computational Investigation of the Catalytic Properties of Graphene Oxide: Exploring Mechanisms Using DFT Methods

Here we describe a computational study undertaken in an effort to elucidate the reaction mechanisms behind the experimentally observed oxidations and hydrations catalyzed by graphene oxide (GO). Using the oxidation of benzyl alcohol to benzaldehyde as a model reaction, density functional theory (DFT) calculations revealed that this reactivity stemmed from the transfer of hydrogen atoms from the organic molecule to the GO surface. In particular, neighbouring epoxide groups decorating GO's basal plane were ring-opened, resulting in the formation of diols, followed by dehydration. Consistent with the experimentally-observed dependence of this chemistry on molecular oxygen, our calculations revealed that the partially reduced catalyst was able to be recharged by molecular oxygen, allowing for catalyst turnover. Functional group-free carbon materials, such as graphite, were calculated to have substantially higher reaction barriers, indicating that the high chemical potential and rich functionality of GO are necessary for the observed reactivity.

cond-mat.mtrl-sci↗

arXiv2012

Covalent functionalization of strained graphene

Enhancement of the chemical activity of graphene is evidenced by first-principles modelling of chemisorption of the hydrogen, fluorine, oxygen and hydroxyl groups on strained graphene. For the case of negative strain or compression, chemisorption of the single hydrogen, fluorine or hydroxyl group is energetically more favourable than those of their pairs on different sublattices. This behaviour stabilizes the magnetism caused by the chemisorption being against its destruction by the pair formations. Initially flat, compressed graphene is shown to buckle spontaneously right after chemisorption of single adatoms. Unlike hydrogenation or fluorination, the oxidation process turns from the endothermic to exothermic for all types of the strain and depends on the direction of applied strains. Such properties will be useful in designing graphene devices utilizing functionalization as well as mechanical strains.

cond-mat.mtrl-sci↗

arXiv2011

Oxygen reduction reactions on pure and nitrogen-doped graphene: a first-principles modeling

Based on first principles density functional theory calculations we explored energetics of oxygen reduction reaction over pristine and nitrogen-doped graphene with different amounts of nitrogen doping. The process of oxygen reduction requires one more step then same reaction catalyzed by metals. Results of calculations evidence that for the case of light doped graphene (about 4% of nitrogen) energy barrier for each step is lower than for the same process on Pt surface. In contrast to the catalysis on metal surface the maximal coverage of doped graphene is lower and depends on the corrugation of graphene. Changes of the energy barriers caused by oxygen load and corrugation are also discussed.

cond-mat.mtrl-sci↗

arXiv2011

Electronic topological transition in sliding bilayer graphene

We demonstrate theoretically that the topology of energy bands and Fermi surface in bilayer graphene undergoes a very sensitive transition when extremely tiny lateral interlayer shift occurs in arbitrary directions. The phenomenon originates from a generation of effective non-Abelian vector potential in Dirac Hamiltonian by the sliding motions. The characteristics of the transition such as pair annihilations of massless Dirac fermions are dictated by the sliding direction owing to a unique interplay between the effective non-Abelian gauge fields and Berry's phases associated with massless electrons. The transition manifests itself in various measurable quantities such as anomalous density of states, minimal conductivity, and distinct Landau level spectrum.

cond-mat.mes-hall↗

arXiv2011

Negative Thermal Expansion Coefficient of Graphene Measured by Raman Spectroscopy

The thermal expansion coefficient (TEC) of single-layer graphene is estimated with temperature-dependent Raman spectroscopy in the temperature range between 200 and 400 K. It is found to be strongly dependent on temperature but remains negative in the whole temperature range, with a room temperature value of -8.0x10^{-6} K^{-1}. The strain caused by the TEC mismatch between graphene and the substrate plays a crucial role in determining the physical properties of graphene, and hence its effect must be accounted for in the interpretation of experimental data taken at cryogenic or elevated temperatures.

cond-mat.mes-hall↗

arXiv2011

Strain-dependent Splitting of Double Resonance Raman Scattering Band in Graphene

Under homogeneous uniaxial strains, the Raman 2D band of graphene involving two-phonon double-resonance scattering processes splits into two peaks and they altogether redshift strongly depending on the direction and magnitude of the strain. Through polarized micro- Raman measurements and first-principles calculations, the effects are shown to originate from significant changes in resonant conditions owing to both the distorted Dirac cones and anisotropic modifications of phonon dispersion under uniaxial strains. Quantitative agreements between the calculation and experiment enable us to determine the dominant double- resonance Raman scattering path, thereby answering a fundamental question concerning this key experimental analyzing tool for graphitic systems.

cond-mat.mes-hall↗

arXiv2010

Controlling Energy Gap of Bilayer Graphene by Strain

Using the first principles calculations, we show that mechanically tunable electronic energy gap is realizable in bilayer graphene if different homogeneous strains are applied to the two layers. It is shown that the size of energy gap can be simply controlled by adjusting the strength and direction of these strains. We also show that the effect originates from the occurrence of strain-induced pseudo-scalar potentials in graphene. When homogeneous strains with different strengths are applied to each layer of bilayer graphene, transverse electric fields across the two layers can be generated without any external electronic sources, thereby opening an energy gap. The results demonstrate a simple mechanical method of realizing pseudo-electromagnetism in graphene and suggest a maneuverable approach to fabrication of electromechanical devices based on bilayer graphene.

cond-mat.mes-hall↗

arXiv2010

Multiple Localized States and Magnetic Orderings in Partially Open Zigzag Carbon Nanotube Superlattices: An Ab Initio Study

Using first-principles calculations, we examine the electronic and magnetic properties of partially open zigzag carbon nanotube (CNT) superlattices. It is found that depending on their opening degree, these superlattices can exhibit multiple localized states around the Fermi energy. More importantly, some electronic states confined in some parts of the structure even have special magnetic orderings. We demonstrate that, as a proof of principle, some partially open zigzag CNT superlattices are by themselves giant (100%) magnetoresistive devices. Furthermore, the localized(and spin-polarized) states as well as the band gaps of the superlattices could be further modulated by external electric fields perpendicular to the tube axis, and a bias voltage along the tube axis may be used to control the conductance of two spin states. We believe that these results will open the way to the production of novel nanoscale electronic and spintronic devices.

cond-mat.mtrl-sci↗

arXiv2010

Controlling Half-Metallicity of Graphene Nanoribbons by Using a Ferroelectric Polymer

On the basis of first-principles computational approaches, we present a new method to drive zigzag graphene nanoribons (ZGNRs) into the half-metallic state using a ferroelectric material, poly(vinylidene fluoride) (PVDF). Owing to strong dipole moments of PVDFs, the ground state of the ZGNR becomes half-metallic when a critical coverage of PVDFs is achieved on the ZGNR. Since ferroelectric polymers are physisorbed, the direction of the dipole field in PVDFs can be rotated by relatively small external electric fields, and the switching between half-metallic and insulating states may be achieved. Our results suggest that, without excessively large external gate electric fields, half-metallic states of ZGNRs are realizable through the deposition of ferroelectric polymers and their electronic and magnetic properties are controllable via noninvasive mutual interactions.

cond-mat.mes-hall↗

arXiv2010

Effects of Strain on Electronic Properties of Graphene

We present first-principles calculations of electronic properties of graphene under uniaxial and isotropic strains, respectively. The semi-metallic nature is shown to persist up to a very large uniaxial strain of 30% except a very narrow strain range where a tiny energy gap opens. As the uniaxial strain increases along a certain direction, the Fermi velocity parallel to it decreases quickly and vanishes eventually, whereas the Fermi velocity perpendicular to it increases by as much as 25%. Thus, the low energy properties with small uniaxial strains can be described by the generalized Weyl's equation while massless and massive electrons coexist with large ones. The work function is also predicted to increase substantially as both the uniaxial and isotropic strain increases. Hence, the homogeneous strain in graphene can be regarded as the effective electronic scalar potential.

cond-mat.mes-hall↗

arXiv2009

Minimal Single-Particle Hamiltonian for Charge Carriers in Epitaxial Graphene on 4H-SiC(0001)

We present a minimal but crucial microscopic theory for epitaxial graphene and graphene nanoribbons on the 4H-SiC(0001) surface -- protopypical materials to explore physical properties of graphene in large scale. Coarse-grained model Hamiltonians are constructed based on the atomic and electronic structures of the systems from first-principles calculations. From the theory, we unambiguously uncover origins of several intriguing experimental observations such as broken-symmetry states around the Dirac points and new energy bands arising throughout the Brillouin zone, thereby establishing the role of substates in modifying electronic properties of graphene. We also predict that armchair graphene nanoribbons on the surface have a single energy gap of 0.2 eV when their widths are over 15 nm, in sharp contrast to their usual family behavior.

cond-mat.mes-hall↗

arXiv2009

Electronic and Magnetic Properties of Partially-Open Carbon Nanotubes

On the basis of the spin-polarized density functional theory calculations, we demonstrate that partially-open carbon nanotubes (CNTs) observed in recent experiments have rich electronic and magnetic properties which depend on the degree of the opening. A partially-open armchair CNT is converted from a metal to a semiconductor, and then to a spin-polarized semiconductor by increasing the length of the opening on the wall. Spin-polarized states become increasingly more stable than nonmagnetic states as the length of the opening is further increased. In addition, external electric fields or chemical modifications are usable to control the electronic and magnetic properties of the system. We show that half-metallicity may be achieved and the spin current may be controlled by external electric fields or by asymmetric functionalization of the edges of the opening. Our findings suggest that partially-open CNTs may offer unique opportunities for the future development of nanoscale electronics and spintronics.

cond-mat.mtrl-sci↗

arXiv2009

Interference effect on Raman spectrum of graphene on SiO_2/Si

The intensity ratio between two major Raman bands in graphene is one of the most important information for physics of graphene and has been believed to represent various intrinsic properties of graphene without critical assessment of extrinsic effects. We report a micro Raman spectroscopy study on the Raman intensity ratio of the 2D band to the G Raman band of graphene varying the thickness of dielectric layers (SiO_2) underneath it. The ratio is shown to change by almost 370% when the thickness is varied by 60%. The large variation in the ratio is well explained by theoretical calculations considering multiple Raman scattering events at the interfaces. Our analysis shows that the interference effect is critical in extracting the intrinsic 2D to G intensity ratio and therefore must be taken into account in extracting various physical properties of graphene from Raman measurements.

cond-mat.mtrl-sci↗