Optically induced spin Hall current in monolayer Janus NbSSe: a first-principles study.

Monolayer Janus transition-metal dichalcogenides possess Ising- and Rashba-type spin-orbit-couplings (SOC), leading to intriguing spin splitting effects at K and K', and around Γ points across the wide energy range. Using first-principles calculations, we unveil these SOC characteristics in metallic Janus NbSSe and demonstrate its potential for optically controlled spin current generation. On the basis of the symmetry of the system, we show that different linear polarized light can selectively drive spin currents of distinct spin components.

Topological edge and corner states in biphenylene photonic crystal.

The biphenylene network (BPN) has a unique two-dimensional atomic structure, where hexagonal unit cells are arranged on a square lattice. Inspired by such a BPN structure, we design a counterpart in the fashion of photonic crystals (PhCs), which we refer to as the BPN PhC. We study the photonic band structure using the finite element method and characterize the topological properties of the BPN PhC through the use of the Wilson loop.

An epitaxial graphene platform for zero-energy edge state nanoelectronics.

Graphene's original promise to succeed silicon faltered due to pervasive edge disorder in lithographically patterned deposited graphene and the lack of a new electronics paradigm. Here we demonstrate that the annealed edges in conventionally patterned graphene epitaxially grown on a silicon carbide substrate (epigraphene) are stabilized by the substrate and support a protected edge state. The edge state has a mean free path that is greater than 50 microns, 5000 times greater than the bulk states and involves a theoretically unexpected Majorana-like zero-energy non-degenerate quasiparticle that does not produce a Hall voltage.

Valley-dependent corner states in honeycomb photonic crystals without inversion symmetry.

We study topological states of honeycomb photonic crystals in the absence of inversion symmetry using plane wave expansion and finite element methods. The breaking of inversion symmetry in honeycomb lattice leads to contrasting topological valley indices, i.e.

Theory of Pressure-Induced Rejuvenation and Strain Hardening in Metallic Glasses.

We theoretically investigate high-pressure effects on the atomic dynamics of metallic glasses. The theory predicts compression-induced rejuvenation and the resulting strain hardening that have been recently observed in metallic glasses. Structural relaxation under pressure is mainly governed by local cage dynamics.

Ab-initio investigation of preferential triangular self-formation of oxide heterostructures of monolayer [Formula: see text].

Triangular growth patterns of pristine two-dimensional (2D) transition metal dichalcogenides (TMDs) are ubiquitous in experiments. Here, we use first-principles calculations to investigate the growth of triangular shaped oxide islands upon layer-by-layer controlled oxidation in monolayer and few-layer [Formula: see text] systems. Pristine 2D TMDs with a trigonal prismatic geometry prefer the triangular growth morphology due to structural stability arising from the edge chalcogen atoms along its three sides.

Cooperative nanoparticle self-assembly and photothermal heating in a flexible plasmonic metamaterial.

We theoretically investigate equilibrium behaviors and photothermal effects of a flexible plasmonic metamaterial composed of aramid nanofibers and gold nanoparticles. The fiber matrix is considered as an external field to reconfigure a nanoparticle assembly. We find that the heating process tunes particle-particle and fiber-particle interactions, which alter adsorption of nanoparticles on fiber surfaces or clustering in pore spaces.

Coupling between structural relaxation and diffusion in glass-forming liquids under pressure variation.

We theoretically investigate structural relaxation and activated diffusion of glass-forming liquids at different pressures using both Elastically Collective Nonlinear Langevin Equation (ECNLE) theory and molecular dynamics (MD) simulations. An external pressure restricts local motions of a single molecule within its cage and triggers slowing down of cooperative mobility. While the ECNLE theory and simulations generally predict a monotonic increase of the glass transition temperature and dynamic fragility with pressure, the simulations indicate a decrease of fragility as pressures above 1000 bar.

Enhanced solar photothermal effect of PANi fabrics with plasmonic nanostructures.

The photothermal energy conversion in hanging and floating polyaniline (PANi)-cotton fabrics is investigated using a model based on the heat diffusion equation. Perfect absorption and anti-reflection of wet hanging PANi-cotton fabrics cause quick transfer of total incident light into water confining nearly 100% of the sunlight. As a result, a hanging membrane is found to have more attractive properties than a floating above water fabric.

Theoretical and Experimental Study of Compression Effects on Structural Relaxation of Glass-Forming Liquids.

We develop the elastically collective nonlinear Langevin equation theory of bulk relaxation of glass-forming liquids to investigate molecular mobility under compression conditions. The applied pressure restricts more molecular motion and therefore significantly slows down the molecular dynamics when increasing the pressure. We quantitatively determine the temperature and pressure dependence of the structural relaxation time.

Purely in-plane ferroelectricity in monolayer SnS at room temperature.

2D van der Waals ferroelectrics have emerged as an attractive building block with immense potential to provide multifunctionality in nanoelectronics. Although several accomplishments have been reported in ferroelectric switching for out-of-plane ferroelectrics down to the monolayer, a purely in-plane ferroelectric has not been experimentally validated at the monolayer thickness. Herein, an in-plane ferroelectricity is demonstrated for micrometer-size monolayer SnS at room temperature.

Theory of Structural and Secondary Relaxation in Amorphous Drugs under Compression.

Compression effects on alpha and beta relaxation process of amorphous drugs are theoretically investigated by developing the elastically collective nonlinear Langevin equation theory. We describe the structural relaxation as a coupling between local and nonlocal activated process. Meanwhile, the secondary beta process is mainly governed by the nearest-neighbor interactions of a molecule.

Effects of cooling rate on structural relaxation in amorphous drugs: elastically collective nonlinear langevin equation theory and machine learning study.

Theoretical approaches are formulated to investigate the molecular mobility under various cooling rates of amorphous drugs. We describe the structural relaxation of a tagged molecule as a coupled process of cage-scale dynamics and collective molecular rearrangement beyond the first coordination shell. The coupling between local and non-local dynamics behaves distinctly in different substances.

Confinement effects on the solar thermal heating process of TiN nanoparticle solutions.

We propose a theoretical approach to describe quantitatively the heating process in aqueous solutions of dispersed TiN nanoparticles under solar illumination. The temperature gradients of the solution with different concentrations of the TiN nanoparticles are calculated when confinement effects of the container on the solar absorption are taken into account. We find that the average penetration of solar radiation into the solution is significantly reduced upon increasing the nanoparticle concentration.

Theoretical Model for the Structural Relaxation Time in Coamorphous Drugs.

We propose a simple approach to investigate the structural relaxation time and glass transition of amorphous drugs. Amorphous materials are modeled as a set of equal sized hard spheres. The structural relaxation time over many decades in hard-sphere fluids is theoretically calculated using the elastically collective nonlinear Langevin equation theory associated with Kramer's theory.

Helical Topological Edge States in a Quadrupole Phase.

A topological electric quadrupole is a recently proposed concept that extends the theory of electric polarization of crystals to higher orders. Such a quadrupole phase supports topological states localized on both edges and corners. In this work, we show that in a quadrupole phase of a honeycomb lattice, topological helical edge states and pseudospin-polarized corner states appear by making use of a pseudospin degree of freedom related to point group symmetry.

Novel Topological Phase with a Zero Berry Curvature.

We present a two-dimensional (2D) lattice model that exhibits a nontrivial topological phase in the absence of the Berry curvature. Instead, the Berry connection provides the topological nontrivial phase in the model, whose integration over the momentum space, the so-called 2D Zak phase, yields a fractional wave polarization in each direction. These fractional wave polarizations manifest themselves as degenerated edge states with opposite parities in the model.

Magnetization due to localized states on graphene grain boundary.

Magnetism in graphene has been found to originate from various defects, e.g., vacancy, edge formation, add-atoms etc.

Self-limiting layer-by-layer oxidation of atomically thin WSe2.

Growth of a uniform oxide film with a tunable thickness on two-dimensional transition metal dichalcogenides is of great importance for electronic and optoelectronic applications. Here we demonstrate homogeneous surface oxidation of atomically thin WSe2 with a self-limiting thickness from single- to trilayers. Exposure to ozone (O3) below 100 °C leads to the lateral growth of tungsten oxide selectively along selenium zigzag-edge orientations on WSe2.

Nanoporous carbon tubes from fullerene crystals as the π-electron carbon source.

Here we report the thermal conversion of one-dimensional (1D) fullerene (C60) single-crystal nanorods and nanotubes to nanoporous carbon materials with retention of the initial 1D morphology. The 1D C60 crystals are heated directly at very high temperature (up to 2000 °C) in vacuum, yielding a new family of nanoporous carbons having π-electron conjugation within the sp(2)-carbon robust frameworks. These new nanoporous carbon materials show excellent electrochemical capacitance and superior sensing properties for aromatic compounds compared to commercial activated carbons.

Strong enhancement of Raman scattering from a bulk-inactive vibrational mode in few-layer MoTe₂.

Two-dimensional layered crystals could show phonon properties that are markedly distinct from those of their bulk counterparts, because of the loss of periodicities along the c-axis directions. Here we investigate the phonon properties of bulk and atomically thin α-MoTe2 using Raman spectroscopy. The Raman spectrum of α-MoTe2 shows a prominent peak of the in-plane E(1)2g mode, with its frequency upshifting with decreasing thickness down to the atomic scale, similar to other dichalcogenides.

Thickness-dependent interfacial Coulomb scattering in atomically thin field-effect transistors.

Two-dimensional semiconductors are structurally ideal channel materials for the ultimate atomic electronics after silicon era. A long-standing puzzle is the low carrier mobility (μ) in them as compared with corresponding bulk structures, which constitutes the main hurdle for realizing high-performance devices. To address this issue, we perform a combined experimental and theoretical study on atomically thin MoS2 field effect transistors with varying the number of MoS2 layers (NLs).

Tuning charge and spin excitations in zigzag edge nanographene ribbons.

Graphene and its quasi-one-dimensional counterpart, graphene nanoribbons, present an ideal platform for tweaking their unique electronic, magnetic and mechanical properties by various means for potential next-generation device applications. However, such tweaking requires knowledge of the electron-electron interactions that play a crucial role in these confined geometries. Here, we have investigated the magnetic and conducting properties of zigzag edge graphene nanoribbons (ZGNRs) using the many-body configuration interaction (CI) method on the basis of the Hubbard Hamiltonian.

Magnetic response of conductance peak structure in junction-confined graphene nanoribbons.

We have numerically investigated the magnetic response of the conductance peak structures in the transport gap of graphene nanoribbons. It is shown that the magnetic field induces a number of new conductance peaks within the transport gap of graphene nanoribbons confined by structural junctions. In addition, the magnetic field causes a shift of the conductance peak position and broadening of the peak width.