arXiv subjects

Hyoung Joon Choi

Publications and source records attributed to Hyoung Joon Choi.

At least 37 records · Page 2Linked to original sources

arXiv2015

Emergence of Two-Dimensional Massless Dirac Fermions, Chiral Pseudospins, and Berry's Phase in Potassium Doped Few-Layer Black Phosphorus

Thin flakes of black phosphorus (BP) are a two-dimensional (2D) semiconductor whose energy gap is predicted being sensitive to the number of layers and external perturbations. Very recently, it was found that a simple method of potassium (K) doping on the surface of BP closes its band gap completely, producing a Dirac semimetal state with a linear band dispersion in the armchair direction and a quadratic one in the zigzag direction. Here, based on first-principles density functional calculations, we predict that, beyond the critical K density of the gap closure, 2D massless Dirac Fermions (i.e., Dirac cones) emerge in K-doped few-layer BP, with linear band dispersions in all momentum directions, and the electronic states around Dirac points have chiral pseudospins and Berry's phase. These features are robust with respect to the spin-orbit interaction and may lead to graphene-like electronic transport properties with greater flexibility for potential device applications.

cond-mat.mtrl-sci↗

arXiv2015

Observation of tunable bandgap and anisotropic Dirac semimetal state in black phosphorus

Black phosphorus consists of stacked layers of phosphorene, a two-dimensional semiconductor with promising device characteristics. We report the realization of a widely tunable bandgap in few-layer black phosphorus doped with potassium using an in-situ surface doping technique. Through band-structure measurements and calculations, we demonstrate that a vertical electric field from dopants modulates the bandgap owing to the giant Stark effect and tunes the material from a moderate-gap semiconductor to a band-inverted semimetal. At the critical field of this band inversion, the material becomes a Dirac semimetal with anisotropic dispersion, linear in armchair and quadratic in zigzag directions. The tunable band structure of black phosphorus may allow great flexibility in design and optimization of electronic and optoelectronic devices.

cond-mat.mtrl-sci↗

arXiv2015

Direct momentum-resolved observation of one-dimensional confinement of externally doped electrons within a single subnanometre-scale wire

Cutting-edge research in the band engineering of nanowires at the ultimate fine scale is related to the minimum scale of a nanowire-based device. The fundamental issue at the subnanometre scale is whether angle-resolved photoemission spectroscopy (ARPES) can be used to directly measure the momentum-resolved electronic structure of a single wire because of the difficulty associated with assembling single wire into an ordered array for such measurements. Here, we demonstrated that the one-dimensional (1D) confinement of electrons, which are transferred from external dopants, within a single subnanometre-scale wire (subnanowire) could be directly measured using ARPES. Convincing evidence of 1D electron confinement was obtained using two different gold subnanowires with characteristic single metallic bands that were alternately and spontaneously ordered on a stepped silicon template, Si(553). Noble metal atoms were adsorbed at room temperature onto the gold subnanowires while maintaining the overall structure of the wires. Only one type of gold subnanowires could be controlled using external noble metal dopants without transforming the metallic band of the other type of gold subnanowires. This result was confirmed by scanning tunnelling microscopy experiments and first-principles calculations. The selective control clearly showed that externally doped electrons could be confined within a single gold subnanowire. This experimental evidence was used to further investigate the effects of the disorder induced by external dopants on a single subnanowire using ARPES.

cond-mat.mes-hall↗

arXiv2014

Dipole-containing encapsulation on WSe2/MoS2 nanoflake p-n diode with glass substrate toward an ideal performance

We report on p-WSe2/n-MoS2 heterojunction diodes fabricated both on glass and SiO2/p+-Si substrates. The electrostatic performance and stability of our diode were successfully improved toward ideal current-voltage (I-V) behavior by adopting the fluoropolymer CYTOP encapsulation layer on top of our diode; reduction of reverse-bias leakage current and enhancement of forward-bias on current were achieved along with good aging stability in air ambient. Such performance improvement is attributed to the intrinsic properties of CYTOP materials with C-F bonds whose strong dipole moment causes hole accumulation, while the strong hydrophobicity of CYTOP would prevent ambient molecule adsorption on 2D semiconductor surface. Moreover, fabricated on glass, our p-n diode displayed good dynamic rectification at over 100 Hz, without displacement current-induced signal overshoot/undershoot which was shown in the other diode on SiO2/p+-Si. Little I-V hysteresis in our diode is another benefit of glass substrate. We conclude that our CYTOP-encapsulated WSe2/MoS2 p-n diode on glass is a high performance and ambient stable 2D nanodevice toward future advanced electronics.

cond-mat.mes-hall↗

arXiv2014

Analytic approach to the edge state of the Kane-Mele Model

We investigate the edge state of a two-dimensional topological insulator based on the Kane-Mele model. Using complex wave numbers of the Bloch wave function, we derive an analytical expression for the edge state localized near the edge of a semi-infinite honeycomb lattice with a straight edge. For the comparison of the edge type effects, two types of the edges are considered in this calculation; one is a zigzag edge and the other is an armchair edge. The complex wave numbers and the boundary condition give the analytic equations for the energies and the wave functions of the edge states. The numerical solutions of the equations reveal the intriguing spatial behaviors of the edge state. We define an edge-state width for analyzing the spatial variation of the edge-state wave function. Our results show that the edge-state width can be easily controlled by a couple of parameters such as the spin-orbit coupling and the sublattice potential. The parameter dependences of the edge-state width show substantial differences depending on the edge types. These demonstrate that, even if the edge states are protected by the topological property of the bulk, their detailed properties are still discriminated by their edges. This edge dependence can be crucial in manufacturing small-sized devices since the length scale of the edge state is highly subject to the edges.

cond-mat.mes-hall↗

arXiv2014

Extremely high mobility over 5000 cm2/Vs obtained from MoS2 nanosheet transistor with NiOx Schottky gate

Molybdenum disulfide (MoS2) nanosheet, one of two dimensional (2D) semiconductors, has recently been regarded as a promising material to break through the limit of present semiconductors including graphene. However, its potential in carrier mobility has still been depreciated since the field-effect mobilities have only been measured from metal-insulator-semiconductor field effect transistors (MISFETs), where the transport behavior of conducting carriers located at the insulator/MoS2 interface is unavoidably interfered by the interface traps and gate voltage. Here, we for the first time report MoS2-based metal semiconductor field-effect transistors (MESFETs) with NiOx Schottky electrode, where the maximum mobilities or carrier transport behavior of the Schottky devices may hardly be interfered by on-state gate field. Our MESFETs with single-, double-, and triple-layered MoS2 respectively demonstrate high mobilities of 6000, 3500, and 2800 cm2/Vs at a certain low threshold voltage of -1 ~ -2 V. The thickness-dependent mobility difference in MESFETs was theoretically explained with electron scattering reduction mechanisms.

cond-mat.mes-hall↗

arXiv2013

Density functional study of orbital-selective magnetism in FeAs-based superconductors

We performed spin-polarized density functional calculations of lanthanide-series (Ln) iron oxypnictides LnFeAsO (Ln=La, Ce, Pr, Nd, Sm, and Gd) with constrained Fe magnetic moments, finding that in-plane dxy and out-of-plane dyz orbital characters are preferred for small Fe magnetic moments. Comparison of LnFeAsO compounds shows that the antiferromagnetism (AFM) from the Fe dxy orbital is itinerantly driven by orbital-dependent Fermi-surface nesting while AFM from the Fe dyz orbital is driven by superexchange mechanism. The Fe magnetic moments of the two orbital characters show different coupling strengths to Fermi-surface electrons orbital-selectively, suggesting that they may play different roles in superconductivity and in AFM, and making d orbital characters of the magnetic moment resolvable by measuring the electronic structures.

cond-mat.supr-con↗

arXiv2013

Graphyne: Hexagonal network of carbon with versatile Dirac cones

We study alpha, beta, and gamma graphyne, a class of graphene allotropes with carbon triple bonds, using a first-principles density-functional method and tight-binding calculation. We find that graphyne has versatile Dirac cones and it is due to remarkable roles of the carbon triple bonds in electronic and atomic structures. The carbon triple bonds modulate effective hopping matrix elements and reverse their signs, resulting in Dirac cones with reversed chirality in alpha graphyne, momentum shift of the Dirac point in beta graphyne, and switch of the energy gap in gamma graphyne. Furthermore, the triple bonds provide chemisorption sites of adatoms which can break sublattice symmetry while preserving planar sp2-bonding networks. These features of graphyne open new possibilities for electronic applications of carbon-based two-dimensional materials and derived nanostructures.

cond-mat.mes-hall↗

arXiv2012

Quantitative Current-Voltage Characteristics in Molecular Junctions from First Principles

Using self-energy-corrected density functional theory (DFT) and a coherent scattering-state approach, we explain current-voltage (IV) measurements of four pyridine-Au and amine-Au linked molecular junctions with quantitative accuracy. Parameter-free many-electron self-energy corrections to DFT Kohn-Sham eigenvalues are demonstrated to lead to excellent agreement with experiments at finite bias, improving upon order-of-magnitude errors in currents obtained with standard DFT approaches. We further propose an approximate route for prediction of quantitative IV characteristics for both symmetric and asymmetric molecular junctions based on linear response theory and knowledge of the Stark shifts of junction resonance energies. Our work demonstrates that a quantitative, computationally inexpensive description of coherent transport in molecular junctions is readily achievable, enabling new understanding and control of charge transport properties of molecular-scale interfaces at large bias voltages.

cond-mat.mes-hall↗

arXiv2012

Role of d orbitals in the Rashba-type spin splitting for noble-metal surfaces

We investigate the Rashba-type spin splitting in the Shockley surface states on Au(111) and Ag(111) surfaces, based on first-principles calculations. By turning on and off spin-orbit interaction (SOI) partly, we show that although the surface states are mainly of p-orbital character with only small d-orbital one, d-channel SOI determines the splitting and the spin direction while p-channel SOI has minor and negative effects. The small d-orbital character of the surface states, present even without SOI, varies linearly with the crystal momentum k, resulting in the linear k dependence of the splitting, the Hallmark of the Rashba type. As a way to perturb the d-orbital character of the surface states, we discuss effects of electron and hole doping to the Au(111) surface.

cond-mat.mes-hall↗

arXiv2011

Brief review on iron-based superconductors: are there clues for unconventional superconductivity?

Study of superconductivity in layered iron-based materials was initiated in 2006 by Hosono's group, and boosted in 2008 by the superconducting transition temperature, Tc, of 26 K in LaFeAsO1-xFx. Since then, enormous researches have been done on the materials, with Tc reaching as high as 55 K. Here, we review briefly experimental and theoretical results on atomic and electronic structures and magnetic and superconducting properties of FeAs-based superconductors and related compounds. We seek for clues for unconventional superconductivity in the materials.

cond-mat.supr-con↗

arXiv2011

Chiral orbital-angular-momentum in the surface states of Bi2Se3

Locking of the spin of a quasi-particle to its momentum in split bands of on the surfaces of metals and topological insulators (TIs) is understood in terms of Rashba effect where a free electron in the surface states feels an effective magnetic field. On the other hand, the orbital part of the angular momentum (OAM) is usually neglected. We performed angle resolved photoemission experiments with circularly polarized lights and first principles density functional calculation with spin-orbit coupling on a TI, Bi2Se3, to study the local OAM of the surface states. We show from the results that OAM in the surface states of Bi2Se3 is significant and locked to the electron momentum in opposite direction to the spin, forming chiral OAM states. Our finding opens a new possibility to have strong light-induced spin-polarized current in the surface states.

cond-mat.mtrl-sci↗

arXiv2011

Electronic Structure Studies of Detwinned BaFe$_2$As$_2$ by Photoemission

We performed angle resolved photoelectron spectroscopy (ARPES) studies on mechanically detwinned BaFe2As2. We observe clear band dispersions and the shapes and characters of the Fermi surfaces are identified. Shapes of the two hole pockets around the Γ-point are found to be consistent with the Fermi surface topology predicted in the orbital ordered states. Dirac-cone like band dispersions near the Γ-point are clearly identified as theoretically predicted. At the X-point, split bands remain intact in spite of detwinning, barring twinning origin of the bands. The observed band dispersions are compared with calculated band structures. With a magnetic moment of 0.2 ?B per iron atom, there is a good agreement between the calculation and experiment.

cond-mat.str-el↗

arXiv2011

Low-velocity anisotropic Dirac fermions on the side surface of topological insulators

We report anisotropic Dirac-cone surface bands on a side-surface geometry of the topological insulator Bi$_2$Se$_3$ revealed by first-principles density-functional calculations. We find that the electron velocity in the side-surface Dirac cone is anisotropically reduced from that in the (111)-surface Dirac cone, and the velocity is not in parallel with the wave vector {\bf k} except for {\bf k} in high-symmetry directions. The size of the electron spin depends on the direction of {\bf k} due to anisotropic variation of the noncollinearity of the electron state. Low-energy effective Hamiltonian is proposed for side-surface Dirac fermions, and its implications are presented including refractive transport phenomena occurring at the edges of tological insulators where different surfaces meet.

cond-mat.mes-hall↗

arXiv2009

Fermi surfaces and quantum oscillations in underdoped high-Tc superconductors YBa2Cu3O6.5 and YBa2Cu4O8

We study underdoped high-Tc superconductors YBa2Cu3O6.5 and YBa2Cu4O8 using first-principles pseudopotential methods with additional Coulomb interactions at the Cu atoms, and obtain Fermi-surface pocket areas in close agreement with measured Shubnikov-de Haas and de Haas-van Alphen oscillations. With antiferromagnetic order in CuO2 planes, stable in the calculations, small hole pockets are formed near the so-called Fermi-arc positions in the Brillouin zone which reproduce the low-frequency oscillations. A large electron pocket, necessary for the negative Hall coefficient, is also formed in YBa2Cu3O6.5, giving rise to the high-frequency oscillations as well. Effective masses and specific heats are also calculated and compared with measurements. Our results highlight the important role of magnetic order in the electronic structure of underdoped high-Tc superconductors.

cond-mat.supr-con↗

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

Chalcogen-height dependent magnetic interactions and magnetic order switching in FeSe$_x$Te$_{1-x}$

Magnetic properties of iron chalcogenide superconducting materials are investigated using density functional calculations. We find the stability of magnetic phases is very sensitive to the height of chalcogen species from the Fe plane: while FeTe with optimized Te height has the double-stripe-type $(π,0)$ magnetic ordering, the single-stripe-type $(π,π)$ ordering becomes the ground state phase when Te height is lowered below a critical value by, e.g., Se doping. This behavior is understood by opposite Te-height dependences of the superexchange interaction and a longer-range magnetic interaction mediated by itinerant electrons. We also demonstrate a linear temperature dependence of the macroscopic magnetic susceptibility in the single-stripe phase in contrast to a constant behavior in the double-stripe phase. Our findings provide a comprehensive and unified view to understand the magnetism in FeSe$_x$Te$_{1-x}$ and iron pnictide superconductors.

cond-mat.supr-con↗

arXiv2009

Prediction of superconducting properties of CaB2 using anisotropic Eliashberg theory

Superconducting properties of hypothetical simple hexagonal CaB2 are studied using the fully anisotropic Eliashberg formalism based on electronic and phononic structures and electron-phonon interactions which are obtained from ab initio pseudopotential density functional calculations. The superconducting transition temperature Tc, the superconducting energy gap Delta(k) on the Fermi surface, and the specific heat are obtained and compared with corresponding properties of MgB2. Our results suggest that CaB2 will have a higher Tc and a stronger two-gap nature, with a larger Delta(k) in the sigma bands but a smaller Delta(k) in the pi bands than MgB2.

cond-mat.supr-con↗