Youngkuk Kim

Dirac Line Nodes in Inversion-Symmetric Crystals

We propose and characterize a new Z2 class of topological semimetals with a vanishing spin-orbit interaction. The proposed topological semimetals are characterized by the presence of bulk one-dimensional (1D) Dirac line nodes (DLNs) and two-dimensional (2D) nearly flat surface states, protected by inversion and time-reversal symmetries. We develop the Z2 invariants dictating the presence of DLNs based on parity eigenvalues at the parity-invariant points in reciprocal space. Moreover, using first-principles calculations, we predict DLNs to occur in Cu_{3}N near the Fermi energy by doping nonmagnetic transition metal atoms, such as Zn and Pd, with the 2D surface states emerging in the projected interior of the DLNs. This Letter includes a brief discussion of the effects of spin-orbit interactions and symmetry breaking as well as comments on experimental implications.

Monolayer Single-Crystal 1T′-MoTe2 Grown by Chemical Vapor Deposition Exhibits Weak Antilocalization Effect

Growth of transition metal dichalcogenide (TMD) monolayers is of interest due to their unique electrical and optical properties. Films in the 2H and 1T phases have been widely studied but monolayers of some 1T-TMDs are predicted to be large-gap quantum spin Hall insulators, suitable for innovative transistor structures that can be switched via a topological phase transition rather than conventional carrier depletion [ Qian et al. Science 2014 , 346 , 1344 - 1347 ]. Here we detail a reproducible method for chemical vapor deposition of monolayer, single-crystal flakes of 1T-MoTe2. Atomic force microscopy, Raman spectroscopy, X-ray photoelectron spectroscopy, and transmission electron microscopy confirm the composition and structure of MoTe2 flakes. Variable temperature magnetotransport shows weak antilocalization at low temperatures, an effect seen in topological insulators and evidence of strong spin-orbit coupling. Our approach provides a pathway to systematic investigation of monolayer, single-crystal 1T-MoTe2 and implementation in next-generation nanoelectronic devices.

Double Dirac Semimetals in Three Dimensions

We study a class of Dirac semimetals that feature an eightfold-degenerate double Dirac point. We show that 7 of the 230 space groups can host such Dirac points and argue that they all generically display linear dispersion. We introduce an explicit tight-binding model for space groups 130 and 135. Space group 135 can host an intrinsic double Dirac semimetal with no additional states at the Fermi energy. This defines a symmetry-protected topological critical point, and we show that a uniaxial compressive strain applied in different directions leads to topologically distinct insulating phases. In addition, the double Dirac semimetal can accommodate topological line defects that bind helical modes. Connections are made to theories of strongly interacting filling-enforced semimetals, and potential materials realizations are discussed.

Strain-Induced Ferroelectric Topological Insulator

Ferroelectricity and band topology are two extensively studied yet distinct properties of insulators. Nonetheless, their coexistence has never been observed in a single material. Using first-principles calculations, we demonstrate that a noncentrosymmetric perovskite structure of CsPbI3 allows for the simultaneous presence of ferroelectric and topological orders with appropriate strain engineering. Metallic topological surface states create an intrinsic short-circuit condition, helping stabilize bulk polarization. Exploring diverse structural phases of CsPbI3 under pressure, we identify that the key structural feature for achieving a ferroelectric topological insulator is to suppress PbI6 cage rotation in the perovskite structure, which could be obtained via strain engineering. Ferroelectric control over the density of topological surface states provides a new paradigm for device engineering, such as perfect-focusing Veselago lens and spin-selective electron collimator. Our results suggest that CsPbI3 is a simple model system for ferroelectric topological insulators, enabling future studies exploring the interplay between conventional symmetry-breaking and topological orders and their novel applications in electronics and spintronics.

Two-Dimensional π-Conjugated Covalent-Organic Frameworks as Quantum Anomalous Hall Topological Insulators.

The quantum anomalous Hall (QAH) insulator is a novel topological state of matter characterized by a nonzero quantized Hall conductivity without an external magnetic field. Using first-principles calculations, we predict the QAH state in monolayers of covalent-organic frameworks based on the newly synthesized X_{3}(C_{18}H_{12}N_{6})_{2} structure where X represents 5d transition metal elements Ta, Re, and Ir. The π conjugation between X d_{xz} and d_{yz} orbitals, mediated by N p_{z} and C p_{z} orbitals, gives rise to a massive Dirac spectrum in momentum space with a band gap of up to 24xa0meV due to strong spin-orbit coupling. We show that the QAH state can appear by chemically engineering the exchange field and the Fermi level in the monolayer structure, resulting in nonzero Chern numbers. Our results suggest a reliable pathway toward the realization of a QAH phase at temperatures between 100xa0K and room temperature in covalent-organic frameworks.

Large-area synthesis of high-quality monolayer 1T’-WTe2 flakes

Large-area growth of monolayer films of the transition metal dichalcogenides is of the utmost importance in this rapidly advancing research area. The mechanical exfoliation method offers high quality monolayer material but it is a problematic approach when applied to materials that are not air stable. One important example is 1T-WTe2, which in multilayer form is reported to possess a large non saturating magnetoresistance, pressure induced superconductivity, and a weak antilocalization effect, but electrical data for the monolayer is yet to be reported due to its rapid degradation in air. Here we report a reliable and reproducible large-area growth process for obtaining many monolayer 1T-WTe2 flakes. We confirmed the composition and structure of monolayer 1T-WTe2 flakes using x-ray photoelectron spectroscopy, energy-dispersive x-ray spectroscopy, atomic force microscopy, Raman spectroscopy and aberration corrected transmission electron microscopy. We studied the time dependent degradation of monolayer 1T-WTe2 under ambient conditions, and we used first-principles calculations to identify reaction with oxygen as the degradation mechanism. Finally we investigated the electrical properties of monolayer 1T-WTe2 and found metallic conduction at low temperature along with a weak antilocalization effect that is evidence for strong spin-orbit coupling.

Layered Topological Crystalline Insulators

Topological crystalline insulators (TCIs) are insulating materials whose topological property relies on generic crystalline symmetries. Based on first-principles calculations, we study a three-dimensional (3D) crystal constructed by stacking two-dimensional TCI layers. Depending on the interlayer interaction, the layered crystal can realize diverse 3D topological phases characterized by two mirror Chern numbers (MCNs) (μ1,μ2) defined on inequivalent mirror-invariant planes in the Brillouin zone. As an example, we demonstrate that new TCI phases can be realized in layered materials such as a PbSe (001) monolayer/h-BN heterostructure and can be tuned by mechanical strain. Our results shed light on the role of the MCNs on inequivalent mirror-symmetric planes in reciprocal space and open new possibilities for finding new topological materials.

Going beyond the mean-field approximations of alloys and alloy superlattices: a few puzzles solved?

We discuss a few examples of cases in which the widely used mean-field approaches to alloys and alloy superlattices may not give complete solutions. These examples include the anomalously large Stokes and anti-Stokes real space-charge transfer over thick alloy barriers and the spatial extent of optical phonons in alloys and alloy superlattices, which have remained unsolved or controversial. We argue, both theoretically and experimentally, that approaches that fully account for inhomogeneities, partial ordering, and disorder effects in the alloys as well as the proper understanding of coupled quantum-mechanical systems do give answers to these important puzzles.

Nanometer-scale loop currents and induced magnetic dipoles in carbon nanotubes with defects.

In metallic carbon nanotubes with defects, the electric current flow is expected to have characteristic spatial patterns depending on the nature of the defects. Here, we show, using first-principles transport calculations, that locally rotating loop currents in nanometer scale can be generated near defects in carbon nanotubes by quantum interference of conducting and quasi-bound states of electrons. The loop currents appear at energies near transmission dips, having opposite directions at lower- and higher-energy sides of the transmission dips and disappearing exactly at the centers of the dips. Temporal modulations of gate voltage around a transmission dip can produce oscillating magnetic dipoles, inducing magnetic fields that reflect characteristics of defects. This generation of loop currents and magnetic dipoles by quantum interference can generally occur in any nanostructure and it is potentially useful for novel electronic and magnetic nanodevices.

Bimodal roughness of heterointerface in quantum wells analyzed by photoluminescence excitation spectroscopy

Photoluminescence excitation (PLE) studies were performed on GaAs‐Al0.25Ga0.75As quantum wells (QWs) with fractional monolayer differences. The quantized PLE peaks and their submonolayer shifts clearly show that the heterointerface of thin QWs prepared by growth‐interrupted molecular beam epitaxy has islands which extend out a lateral dimension larger than 100 A, but they themselves have the microroughness smaller than 30 A. The result of this work using exciton as the probe provides a clear evidence supporting the bimodal roughness model.