Novel Quantum States of Exciton-Floquet Composites: Electron-Hole Entanglement and Information.

Coulomb exchange between distinct electron-hole modes, i.e., exciton and Floquet states, in two-dimensional semiconductors is explored.

Parsimonious Topology Based on Frank-Kasper Polyhedra in Metal-Organic Frameworks.

A new topology previously unknown in metal-organic frameworks (MOFs) provides an important clue to uncovering a new series of polyhedral MOFs. We report a novel MOF crystallized in a parsimonious topology based on Frank-Kasper (FK) polyhedra. The distribution of angles in a tetrahedral arrangement (T-O-T) is crucial for the formation of FK polyhedra in topology.

Direct Electroplating Ruthenium Precursor on the Surface Oxidized Nickel Foam for Efficient and Stable Bifunctional Alkaline Water Electrolysis.

Water electrolysis to produce hydrogen (H) using renewable energy is one of the most promising candidates for realizing carbon neutrality, but its reaction kinetics is hindered by sluggish anodic oxygen evolution reaction (OER). Ruthenium (Ru) in its high-valence state (oxide) provides one of the most active OER sites and is less costly, but thermodynamically unstable. The strong interaction between Ru nanoparticles (NPs) and nickel hydroxide (Ni(OH)) is leveraged to directly form Ru-Ni(OH) on the surface of a porous nickel foam (NF) electrode via spontaneous galvanic replacement reaction.

Suppressed terahertz dynamics of water confined in nanometer gaps.

Nanoconfined waters exhibit low static permittivity mainly due to interfacial effects that span about one nanometer. The characteristic length scale may be much longer in the terahertz (THz) regime where long-range collective dynamics occur; however, the THz dynamics have been largely unexplored because of the lack of a robust platform. Here, we use metallic loop nanogaps to sharply enhance light-matter interactions and precisely measure real and imaginary THz refractive indices of nanoconfined water at gap widths ranging from 2 to 20 nanometers, spanning mostly interfacial waters all the way to quasi-bulk waters.

Optoelectronic Manifestation of Orbital Angular Momentum Driven by Chiral Hopping in Helical Se Chains.

Chiral materials have garnered significant attention in the field of condensed matter physics. Nevertheless, the magnetic moment induced by the chiral spatial motion of electrons in helical materials, such as elemental Te and Se, remains inadequately understood. In this work, we investigate the development of quantum angular momentum enforced by chirality by using static and time-dependent density functional theory calculations for an elemental Se chain.

Unusual Spin Polarization in the Chirality-Induced Spin Selectivity.

Chirality-induced spin selectivity (CISS) refers to the fact that electrons get spin polarized after passing through chiral molecules in a nanoscale transport device or in photoemission experiments. In CISS, chiral molecules are commonly believed to be a spin filter through which one favored spin transmits and the opposite spin gets reflected; that is, transmitted and reflected electrons exhibit opposite spin polarization. In this work, we point out that such a spin filter scenario contradicts the principle that equilibrium spin current must vanish.

Giant bulk photovoltaic effect driven by the wall-to-wall charge shift in WS nanotubes.

The intrinsic light-matter characteristics of transition-metal dichalcogenides have not only been of great scientific interest but have also provided novel opportunities for the development of advanced optoelectronic devices. Among the family of transition-metal dichalcogenide structures, the one-dimensional nanotube is particularly attractive because it produces a spontaneous photocurrent that is prohibited in its higher-dimensional counterparts. Here, we show that WS nanotubes exhibit a giant shift current near the infrared region, amounting to four times the previously reported values in the higher frequency range.

Erratum: Identification of the Mott Insulating Charge Density Wave State in 1T-TaS_{2} [Phys. Rev. Lett. 126, 196406 (2021)].

This corrects the article DOI: 10.1103/PhysRevLett.126.

Identification of the Mott Insulating Charge Density Wave State in 1T-TaS_{2}.

We investigate the low-temperature charge density wave (CDW) state of bulk TaS_{2} with a fully self-consistent density-functional theory with the Hubbard U potential, over which the controversy has remained unresolved regarding the out-of-plane metallic band. By examining the innate structure of the Hubbard U potential, we reveal that the conventional use of atomic-orbital basis could seriously misevaluate the electron correlation in the CDW state. By adopting a generalized basis, covering the whole David star, we successfully reproduce the Mott insulating nature with the layer-by-layer antiferromagnetic order.

First-principles identification of the charge-shifting mechanism and ferroelectricity in hybrid halide perovskites.

Hybrid halide perovskite solar cells have recently attracted substantial attention, mainly because of their high power conversion efficiency. Among diverse variants, (CHNH)PbI and HC(NH)PbI are particularly promising candidates because their bandgap well matches the energy range of visible light. Here, we demonstrate that the large nonlinear photocurrent in β-(CHNH)PbI and α-HC(NH)PbI is mostly determined by the intrinsic electronic band properties near the Fermi level, rooted in the inorganic backbone, whereas the ferroelectric polarization of the hybrid halide perovskite is largely dominated by the ionic contribution of the molecular cation.

Facile Ferroelectric Phase Transition Driven by Si Doping in HfO.

The recently discovered ferroelectricity in thin-film orthorhombic HfO, which can be directly integrated into complementary metal-oxide semiconductor technology, has become an important research target. However, the use of orthorhombic HfO in practical devices has been limited by undesirable mixing with the monoclinic phase, which is nonpolar and thus degrades the ferroelectric properties. Here, we demonstrate that a Si dopant significantly stabilizes the ferroelectric phase because of its unique bonding characteristics, particularly its intrinsic tendency to form strong covalent bonds with O, thereby weakening the phase boundary to stabilize the ferroelectric orthorhombic phase over the nonpolar monoclinic phase, relatively.

One-dimensional hexagonal boron nitride conducting channel.

Hexagonal boron nitride (hBN) is an insulating two-dimensional (2D) material with a large bandgap. Although known for its interfacing with other 2D materials and structural similarities to graphene, the potential use of hBN in 2D electronics is limited by its insulating nature. Here, we report atomically sharp twin boundaries at AA'/AB stacking boundaries in chemical vapor deposition-synthesized few-layer hBN.

Ruthenium anchored on carbon nanotube electrocatalyst for hydrogen production with enhanced Faradaic efficiency.

Developing efficient and stable electrocatalysts is crucial for the electrochemical production of pure and clean hydrogen. For practical applications, an economical and facile method of producing catalysts for the hydrogen evolution reaction (HER) is essential. Here, we report ruthenium (Ru) nanoparticles uniformly deposited on multi-walled carbon nanotubes (MWCNTs) as an efficient HER catalyst.

Exploitable Magnetic Anisotropy of the Two-Dimensional Magnet CrI.

Magnetic anisotropy often plays a central role in various static and dynamic properties of magnetic materials. In particular, for two-dimensional (2D) van der Waals materials, as inferred from the Mermin-Wagner theorem, it is an essential prerequisite for stabilizing ferromagnetic order. In this work, we carry out first-principles calculations for a CrI monolayer and investigate how its magnetic anisotropy is interrelated to adjustable parameters governing the underlying electronic structure.

Screening of suitable cationic dopants for solar absorber material CZTS/Se: A first principles study.

The earth abundant and non-toxic solar absorber material kesterite CuZnSn(S/Se) has been studied to achieve high power conversion efficiency beyond various limitations, such as secondary phases, antisite defects, band gap adjustment and microstructure. To alleviate these hurdles, we employed screening based approach to find suitable cationic dopant that can promote the current density and the theoretical maximum upper limit of the energy conversion efficiency (P(%)) of CZTS/Se solar devices. For this task, the hybrid functional (Heyd, Scuseria and Ernzerhof, HSE06) were used to study the electronic and optical properties of cation (Al, Sb, Ga, Ba) doped CZTS/Se.

Prediction of ferroelectricity-driven Berry curvature enabling charge- and spin-controllable photocurrent in tin telluride monolayers.

In symmetry-broken crystalline solids, pole structures of Berry curvature (BC) can emerge, and they have been utilized as a versatile tool for controlling transport properties. For example, the monopole component of the BC is induced by the time-reversal symmetry breaking, and the BC dipole arises from a lack of inversion symmetry, leading to the anomalous Hall and nonlinear Hall effects, respectively. Based on first-principles calculations, we show that the ferroelectricity in a tin telluride monolayer produces a unique BC distribution, which offers charge- and spin-controllable photocurrents.

Scratch to sensitize: scratch-induced sensitivity enhancement in semiconductor thin-film sensors.

Semiconductor gas sensors are advantageous in miniaturization and can be used in a wide range of applications, yet consume large power due to high operating temperature. Here we demonstrated the ability of nanoscale scratches produced with mechanical abrasion to enhance the chemical sensitivity of thin-film-type semiconductor sensors. Well-aligned arrays of scratches parallel to the electrical current direction between the source and drain electrodes were made, using typical polishing machines with diamond suspensions, on semiconductor thin films produced with various deposition methods such as atomic layer deposition (ALD), sputtering, and the sol-gel technique.

Spin-Split Band Hybridization in Graphene Proximitized with α-RuCl Nanosheets.

Proximity effects induced in the two-dimensional Dirac material graphene potentially open access to novel and intriguing physical phenomena. Thus far, the coupling between graphene and ferromagnetic insulators has been experimentally established. However, only very little is known about graphene's interaction with antiferromagnetic insulators.

Paramagnetic Carbon Nanosheets with Random Hole Defects and Oxygenated Functional Groups.

Ordered graphitic carbon nanosheets (GCNs) were, for the first time, synthesized by the direct condensation of multifunctional phenylacetyl building blocks (monomers) in the presence of phosphorous pentoxide. The GCNs had highly ordered structures with random hole defects and oxygenated functional groups, showing paramagnetism. The results of combined structural and magnetic analyses indicate that the hole defects and functional groups are associated with the appearance and stabilization of unpaired spins.

Atomic-Level Customization of 4 in. Transition Metal Dichalcogenide Multilayer Alloys for Industrial Applications.

Despite many encouraging properties of transition metal dichalcogenides (TMDs), a central challenge in the realm of industrial applications based on TMD materials is to connect the large-scale synthesis and reproducible production of highly crystalline TMD materials. Here, the primary aim is to resolve simultaneously the two inversely related issues through the synthesis of MoS Se ternary alloys with customizable bichalcogen atomic (S and Se) ratio via atomic-level substitution combined with a solution-based large-area compatible approach. The relative concentration of bichalcogen atoms in the 2D alloy can be effectively modulated by altering the selenization temperature, resulting in 4 in.

Anomalous K-Point Phonons in Noble Metal/Graphene Heterostructure Activated by Localized Surface Plasmon Resonance.

The metal/graphene interface has been one of the most important research topics with regard to charge screening, charge transfer, contact resistance, and solar cells. Chemical bond formation of metal and graphene can be deduced from the defect induced D-band and its second-order mode, 2D band, measured by Raman spectroscopy, as a simple and nondestructive method. However, a phonon mode located at ∼1350 cm, which is normally known as the defect-induced D-band, is intriguing for graphene deposited with noble metals (Ag, Au, and Cu).

Coordination Polymers for High-Capacity Li-Ion Batteries: Metal-Dependent Solid-State Reversibility.

Electrode materials exploiting multielectron-transfer processes are essential components for large-scale energy storage systems. Organic-based electrode materials undergoing distinct molecular redox transformations can intrinsically circumvent the structural instability issue of conventional inorganic-based host materials associated with lattice volume expansion and pulverization. Yet, the fundamental mechanistic understanding of metal-organic coordination polymers toward the reversible electrochemical processes is still lacking.

Exploring Critical Factors Affecting Strain Distribution in 1D Silicon-Based Nanostructures for Lithium-Ion Battery Anodes.

Despite the advantage of high capacity, the practical use of the silicon anode is still hindered by large volume expansion during the severe pulverization lithiation process, which results in electrical contact loss and rapid capacity fading. Here, a combined electrochemical and computational study on the factor for accommodating volume expansion of silicon-based anodes is shown. 1D silicon-based nanostructures with different internal spaces to explore the effect of spatial ratio of voids and their distribution degree inside the fibers on structural stability are designed.