arXiv subjects

In-Ho Lee

Publications and source records attributed to In-Ho Lee.

At least 19 recordsLinked to original sources

arXiv2023

Superconducting topological Dirac semimetals: $P6/m$-Si$_6$ and $P6/m$-NaSi$_6$

We theoretically propose that hexagonal silicon-based crystals, $P6/m$-Si$_6$ and $P6/m$-NaSi$_6$, are topological Dirac semimetals with superconducting critical temperatures of 12 K and 13 K, respectively, at ambient pressure. Band inversion occurs with the Fu-Kane topological invariant $\mathbb{Z}_2=1$, even in the absence of spin-orbit coupling. The Dirac nodes protected by $C_6$ crystal rotational symmetry remain gapless with spin-orbit coupling. Using first-principles calculations, we find pressure-induced topological phase transitions for $P6/m$-Si$_6$ and $P6/m$-NaSi$_6$ with critical external pressures of 11.5 GPa and 14.9 GPa, respectively. Above the critical pressures, the Dirac bands are gapped with $\mathbb{Z}_2=0$, while the superconducting states and the crystal symmetries are retained.Our results may shed light into a search for silicon-based topological materials with superconductivity.

cond-mat.supr-con↗

arXiv2020

Toward Monoatomic-Layer Field Confinement Limit via Acoustic Graphene Plasmons

Vertical plasmonic coupling in double-layer graphene leads to two hybridized plasmonic modes: optical and acoustic plasmons with symmetric and anti-symmetric charge distributions across the interlayer gap, respectively. However, in most experiments based on far-field excitation, only the optical plasmons are dominantly excited in the double-layer graphene systems. Here, we propose strategies to selectively and efficiently excite acoustic plasmons with a single or multiple nano-emitters. The analytical model developed here elucidates the role of the position and arrangement of the emitters on the symmetry of the resulting graphene plasmons. We present an optimal device structure to enable experimental observation of acoustic plasmons in double-layer graphene toward the ultimate level of plasmonic confinement defined by a monoatomic spacer, which is inaccesible with a graphene-on-a-mirror architecture.

cond-mat.mes-hall↗

arXiv2020

Mode-matching enhancement of second-harmonic generation with plasmonic nanopatch antennas

Plasmonic enhancement of nonlinear optical processes confront severe limitations arising from the strong dispersion of metal susceptibilities and small interaction volumes that hamper desirable phase-matching-like conditions. Maximizing nonlinear interactions in nanoscale systems require simultaneous excitation of resonant modes that spatially and constructively overlap at all wavelengths involved in the process. Here, we present a hybrid rectangular patch antenna design for optimal second harmonic generation (SHG) that is characterized by a non-centrosymmetric dielectric/ferroelectric material at the plasmonic hot spot. The optimization of the rectangular patch allows for the independent tuning of various modes of resonances that can be used to enhance the SHG process. We explore the angular dependence of SHG in these hybrid structures and highlight conditions necessary for maximal SHG efficiency. Furthermore, we propose a novel configuration with a periodically-poled ferroelectric layer for orders-of-magnitude enhanced SHG at normal incidence. Such a platform may enable the development of integrated nanoscale light sources and on-chip frequency converters.

physics.optics↗

arXiv2020

Real-space imaging of acoustic plasmons in large-area CVD graphene

An acoustic plasmonic mode in a graphene-dielectric-metal heterostructure has recently been spotlighted as a superior platform for strong light-matter interaction. It originates from the coupling of graphene plasmon with its mirror image and exhibits the largest field confinement in the limit of a nm-thick dielectric. Although recently detected in the far-field regime, optical near-fields of this mode are yet to be observed and characterized. Direct optical probing of the plasmonic fields reflected by the edges of graphene via near-field scattering microscope reveals a relatively small damping rate of the mid-IR acoustic plasmons in our devices, which allows for their real-space mapping even with unprotected, chemically grown, large-area graphene at ambient conditions. We show an acoustic mode that is twice as confined - yet 1.4 times less damped - compared to the graphene surface plasmon under similar conditions. We also image the resonant acoustic Bloch state in a 1D array of gold nanoribbons responsible for the high efficiency of the far-field coupling. Our results highlight the importance of acoustic plasmons as an exceptionally promising platform for large-area graphene-based optoelectronic devices operating in mid-IR.

physics.app-ph↗

arXiv2020

Ultrastrong plasmon-phonon coupling via epsilon-near-zero nanocavities

Vibrational ultrastrong coupling (USC), where the light-matter coupling strength is comparable to the vibrational frequency of molecules, presents new opportunities to probe the interactions of molecules with zero-point fluctuations, harness cavity-enhanced chemical reactions, and develop novel devices in the mid-infrared regime. Here we use epsilon-near-zero nanocavities filled with a model polar medium (SiO$_2$) to demonstrate USC between phonons and gap plasmons. We present classical and quantum mechanical models to quantitatively describe the observed plasmon-phonon USC phenomena and demonstrate a splitting of up to 50% of the resonant frequency. Our wafer-scale nanocavity platform will enable a broad range of vibrational transitions to be harnessed for USC applications.

physics.optics↗

arXiv2020

Image polaritons in boron nitride for extreme polariton confinement with low losses

Polaritons in two-dimensional materials provide extreme light confinement that is difficult to achieve with metal plasmonics. However, such tight confinement inevitably increases optical losses through various damping channels. Here we demonstrate that hyperbolic phonon polaritons in hexagonal boron nitride can overcome this fundamental trade-off. Among two observed polariton modes, featuring a symmetric and antisymmetric charge distribution, the latter exhibits lower optical losses and tighter polariton confinement. Far-field excitation and detection of this high-momenta mode becomes possible with our resonator design that can boost the coupling efficiency via virtual polariton modes with image charges that we dub image polaritons. Using these image polaritons, we experimentally observe a record-high effective index of up to 132 and quality factors as high as 501. Further, our phenomenological theory suggests an important role of hyperbolic surface scattering in the damping process of hyperbolic phonon polaritons.

physics.optics↗

arXiv2019

A Metal-Insulator Transition via Wigner Crystallization in Boron Triangular Kagome Lattice

The flat band has attracted a lot of attention because it gives rise to many exotic phases, as recently demonstrated in magic angle twisted bilayer graphene. Here, based on first-principles calculations, we identify a metal-insulator transition in boron triangular Kagome lattice with a spin-polarized flat band at 2/3-filling. This phase transition is accompanied by the formation of a Wigner crystal, which is driven by Fermi surface nesting effect and thereby strong electron-phonon interactions, keeping ferromagnetism. Our calculation results suggest that boron triangular Kagome lattices with partially filled flat bands may open a new playground for many exotic quantum phases in two-dimensional systems, such as Winger crystallization and fractional quantum Hall states.

cond-mat.mtrl-sci↗

arXiv2017

Anisotropic Acoustic Plasmons in Black Phosphorus

Recently, it was demonstrated that a graphene/dielectric/metal configuration can support acoustic plasmons, which exhibit extreme plasmon confinement an order of magnitude higher than that of conventional graphene plasmons. Here, we investigate acoustic plasmons supported in a monolayer and multilayers of black phosphorus (BP) placed just a few nanometers above a conducting plate. In the presence of a conducting plate, the acoustic plasmon dispersion for the armchair direction is found to exhibit the characteristic linear scaling in the mid- and far-infrared regime while it largely deviates from that in the long wavelength limit and near-infrared regime. For the zigzag direction, such scaling behavior is not evident due to relatively tighter plasmon confinement. Further, we demonstrate a new design for an acoustic plasmon resonator that exhibits higher plasmon confinement and resonance efficiency than BP ribbon resonators in the mid-infrared and longer wavelength regime. Theoretical framework and new resonator design studied here provide a practical route toward the experimental verification of the acoustic plasmons in BP and open up the possibility to develop novel plasmonic and optoelectronic devices that can leverage its strong in-plane anisotropy and thickness-dependent band gap.

cond-mat.mes-hall↗

arXiv2017

Tunable Graphene Metasurface Reflectarray for Cloaking, Illusion and Focusing

We present a graphene-based metasurface that can be actively tuned between different regimes of operation, such as anomalous beam steering and focusing, cloaking and illusion optics, by applying electrostatic gating without modifying the geometry of the metasurface. The metasurface is designed by placing graphene nano-ribbons (GNRs) on a dielectric cavity resonator, where interplay between geometric plasmon resonances in the ribbons and Fabry-Perot resonances in the cavity is used to achieve 2$\pi$ phase shift. As a proof of the concept, we demonstrate that wavefront of the field reflected from a triangular bump covered by the metasurface can be tuned by applying electric bias so as to resemble that of bare plane and of a spherical object. Moreover, reflective focusing and change of the reflection direction for the above-mentioned cases are also shown.

physics.optics↗

arXiv2017

A new superconducting open-framework allotrope of silicon at ambient pressure

Diamond Si is a semiconductor with an indirect band gap that is the basis of modern semiconductor technology. Although many metastable forms of Si were observed using diamond anvil cells for compression and chemical precursors for synthesis, no metallic phase at ambient conditions has been reported thus far. Here we report the prediction of pure metallic Si allotropes with open channels at ambient pressure, unlike a cubic diamond structure in covalent bonding networks. The metallic phase termed P6/m-Si6 can be obtained by removing Na after pressure release from a novel Na-Si clathrate called P6/m-NaSi6, which is discovered through first-principles study at high pressure. We confirm that both P6/m-NaSi6 and P6/m-Si6 are stable and superconducting with the critical temperatures of about 13 and 12 K at ambient pressure, respectively. The discovery of new Na-Si and Si clathrate structures presents the possibility of exploring new exotic allotropes useful for Si-based devices.

cond-mat.supr-con↗

arXiv2017

A New Phosphorus Allotrope with Direct Band Gap and High Mobility

Based on ab initio evolutionary crystal structure search computation, we report a new phase of phosphorus called green phosphorus ({\lambda}-P), which exhibits the direct band gaps ranging from 0.7 to 2.4 eV and the strong anisotropy in optical and transport properties. Free energy calculations show that a single-layer form, termed green phosphorene, is energetically more stable than blue phosphorene and a phase transition from black to green phosphorene can occur at temperatures above 87 K. Due to its buckled structure, green phosphorene can be synthesized on corrugated metal surfaces rather than clean surfaces.

cond-mat.mtrl-sci↗

arXiv2017

Boron Triangular Kagome Lattice with Half-Metallic Ferromagnetism

Based on the first-principles evolutionary materials design, we report a stable boron Kagome lattice composed of triangles in triangles on a two-dimensional sheet. The Kagome lattice can be synthesized on a silver substrate, with selecting Mg atoms as guest atoms. While the isolated Kagome lattice is slightly twisted without strain, it turns into an ideal triangular Kagome lattice under tensile strain. In the triangular Kagome lattice, we find the exotic electronic properties, such as topologically non-trivial flat band near the Fermi energy and half-metallic ferromagnetism, and predict the quantum anomalous Hall effect in the presence of spin-orbit coupling.

cond-mat.mtrl-sci↗

arXiv2016

Semimetallic carbon allotrope with topological nodal line in mixed $sp^2$-$sp^3$ bonding networks

Graphene is known as a two-dimensional Dirac semimetal, in which electron states are described by the Dirac equation of relativistic quantum mechanics. Three-dimensional analogues of graphene are characterized by Dirac points or lines in momentum space, which are protected by symmetry. Here, we report a novel 3D carbon allotrope belonging to a class of topological nodal line semimetals, discovered by using an evolutionary structure search method. The new carbon phase in monoclinic $C$2$/m$ space group, termed $m$-$C_8$, consists of five-membered rings with $sp^3$ bonding interconnected by $sp^2$-bonded carbon networks. Enthalpy calculations reveal that $m$-$C_8$ is more favorable over recently reported topological semimetallic carbon allotropes, and the dynamical stability of $m$-$C_8$ is verified by phonon spectra and molecular dynamics simulations. Simulated x-ray diffraction spectra propose that $m$-$C_8$ would be one of the unidentified carbon phases observed in detonation shoot. The analysis of electronic properties indicates that $m$-$C_8$ exhibits the nodal line protected by both inversion and time-reversal symmetries in the absence of spin-orbit coupling and the surface band connecting the projected nodal points. Our results may help design new carbon allotropes with exotic electronic properties.

cond-mat.mes-hall↗

arXiv2016

Finding dominant transition pathways via global optimization of action

We present a new computational approach, Action-CSA, to sample multiple reaction pathways with fixed initial and final states through global optimization of the Onsager-Machlup action using the conformational space annealing method. This approach successfully samples not only the most dominant pathway but also many other possible paths without initial guesses on reaction pathways. Pathway space is efficiently sampled by crossover operations of a set of paths and preserving the diversity of sampled pathways. The sampling ability of the approach is assessed by finding pathways for the conformational changes of alanine dipeptide and hexane. The benchmarks demonstrate that the rank order and the transition time distribution of multiple pathways identified by the new approach are in good agreement with those of long molecular dynamics simulations. We also show that the lowest action folding pathway of the mini-protein FSD-1 identified by the new approach is consistent with previous molecular dynamics simulations and experiments.

physics.chem-ph↗

arXiv2016

Direct band gap carbon superlattices with efficient optical transition

We report pure carbon-based superlattices that exhibit direct band gaps and excellent optical absorption and emission properties at the threshold energy. The structures are nearly identical to that of cubic diamond except that defective layers characterized by five- and seven-membered rings are intercalated in the diamond lattice. The direct band gaps lie in the range of 5.6~5.9 eV, corresponding to wavelengths of 210~221 nm. The dipole matrix elements of direct optical transition are comparable to that of GaN, suggesting that the superlattices are promising materials as an efficient deep ultraviolet light emitter. Molecular dynamics simulations show that the superlattices are thermally stable even at a high temperature of 2000 K. We provide a possible route to the synthesis of superlattices through wafer bonding of diamond (100) surfaces.

cond-mat.mtrl-sci↗

arXiv2015

Dipole-Allowed Direct Band Gap Silicon Superlattices

Silicon is the most popular material used in electronic devices. However, its poor optical properties owing to its indirect band gap nature limit its usage in optoelectronic devices. Here we present the discovery of super-stable pure-silicon superlattice structures that can serve as promising materials for solar cell applications and can lead to the realization of pure Si-based optoelectronic devices. The structures are almost identical to that of bulk Si except that defective layers are intercalated in the diamond lattice. The superlattices exhibit dipole-allowed direct band gaps as well as indirect band gaps, providing ideal conditions for the investigation of a direct-to-indirect band gap transition. The transition can be understood in terms of a novel conduction band originating from defective layers, an overlap between the valence- and conduction-band edge states at the interface layers, and zone folding with quantum confinement effects on the conduction band of non-defective bulk-like Si. The fact that almost all structural portions of the superlattices originate from bulk Si warrants their stability and good lattice matching with bulk Si. Through first-principles molecular dynamics simulations, we confirmed their thermal stability and propose a possible method to synthesize the defective layer through wafer bonding.

cond-mat.mtrl-sci↗

arXiv2003

Unbiased Global Optimization of Lennard-Jones Clusters for N <= 201 by Conformational Space Annealing Method

We apply the conformational space annealing (CSA) method to the Lennard-Jones clusters and find all known lowest energy configurations up to 201 atoms, without using extra information of the problem such as the structures of the known global energy minima. In addition, the robustness of the algorithm with respect to the randomness of initial conditions of the problem is demonstrated by ten successful independent runs up to 183 atoms. Our results indicate that the CSA method is a general and yet efficient global optimization algorithm applicable to many systems.

cond-mat.stat-mech↗

arXiv2003

Dynamics of fullerene coalescence

Fullerene coalescence experimentally found in fullerene-embedded single-wall nanotubes under electron-beam irradiation or heat treatment is simulated by minimizing the classical action for many atom systems. The dynamical trajectory for forming a (5,5) C$_{120}$ nanocapsule from two C$_{60}$ fullerene molecules consists of thermal motions around potential basins and ten successive Stone-Wales-type bond rotations after the initial cage-opening process for which energy cost is about 8 eV. Dynamical paths for forming large-diameter nanocapsules with (10,0), (6,6), and (12,0) chiral indexes have more bond rotations than 25 with the transition barriers in a range of 10--12 eV.

cond-mat.mtrl-sci↗