Thickness-dependent polaron crossover in tellurene.

Polarons, quasiparticles from electron-phonon coupling, are crucial for material properties including high-temperature superconductivity and colossal magnetoresistance. However, scarce studies have investigated polaron formation in low-dimensional materials with phonon polarity and electronic structure transitions. In this work, we studied polarons of tellurene, composed of chiral Te chains.

Hierarchical zero- and one-dimensional topological states in symmetry-controllable grain boundary.

Structural imperfections can be a promising testbed to engineer the symmetries and topological states of solid-state platforms. Here, we present direct evidence of hierarchical transitions of zero- (0D) and one-dimensional (1D) topological states in symmetry-enforced grain boundaries (GB) in 1T'-MoTe. Using a scanning tunneling microscope tip press-and-pulse procedure, we construct two distinct types of GBs, which are differentiated by the underlying symmorphic and nonsymmorphic symmetries.

Interplay between Topological States and Rashba States as Manifested on Surface Steps at Room Temperature.

The unique spin texture of quantum states in topological materials underpins many proposed spintronic applications. However, realizations of such great potential are stymied by perturbations, such as temperature and local fields imposed by impurities and defects, that can render a promising quantum state uncontrollable. Here, we report room-temperature scanning tunneling microscopy/spectroscopy observation of interaction between Rashba states and topological surface states, which manifests local electronic structure along step edges controllable by the layer thickness of thin films.

Distance-Dependent Evolution of Electronic States in Kagome-Honeycomb Lateral Heterostructures in FeSn.

In this work, we demonstrate the formation and electronic influence of lateral heterointerfaces in FeSn containing Kagome and honeycomb layers. Lateral heterostructures offer spatially resolved property control, enabling the integration of dissimilar materials and promoting phenomena not typically observed in vertical heterostructures. Using the molecular beam epitaxy technique, we achieve a controllable synthesis of lateral heterostructures in the Kagome metal FeSn.

Theoretical Investigation of Delafossite-CuZnSnO as a Promising Photovoltaic Absorber.

In the quest for efficient and cost-effective photovoltaic absorber materials beyond silicon, considerable attention has been directed toward exploring alternatives. One such material, zincblende-derived Cu2ZnSnS4 (CZTS), has shown promise due to its ideal band gap size and high absorption coefficient. However, challenges such as structural defects and secondary phase formation have hindered its development.

Stacking Faults and Topological Properties in MnBiTe: Reconciling Gapped and Gapless States.

Despite theoretical predictions of a gapped surface state for the magnetic topological insulator MnBiTe (MBT), there has been a series of experimental evidence pointing toward gapless states. Here, we theoretically explore how stacking faults could influence the topological characteristics of MBT. We envisage a scenario that a stacking fault exists at the surface of MBT, causing the uppermost layer to deviate from the ground state and its interlayer separation to be expanded.

Low Ohmic contact resistance and high on/off ratio in transition metal dichalcogenides field-effect transistors via residue-free transfer.

Beyond-silicon technology demands ultrahigh performance field-effect transistors. Transition metal dichalcogenides provide an ideal material platform, but the device performances such as the contact resistance, on/off ratio and mobility are often limited by the presence of interfacial residues caused by transfer procedures. Here, we show an ideal residue-free transfer approach using polypropylene carbonate with a negligible residue coverage of ~0.

Oxidation-enhanced thermoelectric efficiency in a two-dimensional phosphorene oxide.

We performed density functional theory calculations to investigate the thermoelectric properties of phosphorene oxide (PO) expected to form by spontaneous oxidation of phosphorene. Since thermoelectric features by nature arise from the consequences of the electron-phonon interaction, we computed the phonon-mediated electron relaxation time, which was fed into the semiclassical Boltzmann transport equation to be solved for various thermoelectric-related quantities. It was found that PO exhibits superior thermoelectric performance compared with its pristine counterpart, which has been proposed to be a candidate for the use of future thermoelectric applications.

Symmetry Dictated Grain Boundary State in a Two-Dimensional Topological Insulator.

Grain boundaries (GBs) are ubiquitous in solids and have been of central importance in understanding the nature of polycrystals. In addition to their classical roles, topological insulators (TIs) offer a chance to realize GBs hosting distinct topological states that can be controlled by their crystal symmetries. However, such roles of crystalline symmetry in two-dimensional (2D) TIs have not been definitively measured yet.

Two-dimensional Dirac fermions on oxidized black phosphorus.

We explore the oxidation of a single layer of black phosphorus using ab initio density functional theory calculations. We search for the equilibrium structures of phosphorene oxides, POx with various oxygen concentrations x (0 ≤ x ≤ 1). By evaluating the formation energies with diverse configurations and their vibrational properties for each of various x values, we identify a series of stable oxidized structures with x and confirm that the oxidation occurs naturally.

A "non-dynamical" way of describing room-temperature paramagnetic manganese oxide.

We present a new approach based on static density functional theory (DFT) to describe paramagnetic manganese oxides, representative paramagnetic Mott insulators. We appended spin noncollinearity and a canonical ensemble to the magnetic sampling method (MSM), which is one of the supercell approaches based on the disordered local moment model. The combination of the noncollinear MSM (NCMSM) with DFT+U represents a highly favorable computational method called NCMSM+U to accurately determine the paramagnetic properties of MnO with moderate numerical cost.

Closing the Surface Bandgap in Thin BiSe/Graphene Heterostructures.

Topological insulator (TI), a band insulator with topologically protected edge states, is one of the most interesting materials in the field of condensed matter. Bismuth selenide (BiSe) is the most spotlighted three-dimensional TI material; it has a Dirac cone at each top and bottom surface and a relatively wide bandgap. For application, suppression of the bulk effect is crucial, but in ultrathin TI materials, with thicknesses less than 3 QL, the finite size effect works on the linear dispersion of the surface states, so that the surface band has a finite bandgap because of the hybridization between the top and bottom surface states and Rashba splitting, resulting from the structure inversion asymmetry.

Low Lattice Thermal Conductivity of a Two-Dimensional Phosphorene Oxide.

A fundamental understanding of the phonon transport mechanism is important for optimizing the efficiency of thermoelectric devices. In this study, we investigate the thermal transport properties of the oxidized form of phosphorene called phosphorene oxide (PO) by solving phonon Boltzmann transport equation based on first-principles density functional theory. We reveal that PO exhibits a much lower thermal conductivity (2.

Enhanced Thermoelectric Properties in a New Silicon Crystal Si with Intrinsic Nanoscale Porous Structure.

Thermoelectric device is a promising next-generation energy solution owing to its capability to transform waste heat into useful electric energy, which can be realized in materials with high electric conductivities and low thermal conductivities. A recently synthesized silicon allotrope of Si features highly anisotropic crystal structure with nanometer-sized regular pores. Here, based on first-principles study without any empirical parameter we show that the slightly doped Si can provide an order-of-magnitude enhanced thermoelectric figure of merit at room temperature, compared with the cubic diamond phase of silicon.

Latent Order in High-Angle Grain Boundary of GaN.

We report the existence of latent order during core relaxation in the high-angle grain boundaries (GBs) of GaN films using atomic-resolution scanning transmission electron microscopy and ab initio density functional theory calculations. Core structures in the high-angle GBs are characterized by two pairs of Ga-N bonds located next to each other. The core type correlates strongly with the bond angle differences.

Extremely high electrical conductance of microporous 3D graphene-like zeolite-templated carbon framework.

We report the remarkably high electrical conductance of microporous 3D graphene-like carbons that were formed using lanthanum (La)-catalyzed synthesis in a Y zeolite (LaY) template investigated using conductive atomic force microscopy (C-AFM) and theoretical calculations. To uncover the relation between local electrical conductance and the microporous structures, we tuned the crystallographic ordering of LaY-templated carbon systems by changing the heating temperature. The structure of the LaY-templated carbon prepared at the higher temperature has graphene-like sp hybridized bonds, which was confirmed using high-resolution transmission electron microscopy and X-ray diffraction measurements.

The determining factor of a preferred orientation of GaN domains grown on m-plane sapphire substrates.

Epitaxial lateral overgrowth in tandem with the first-principles calculation was employed to investigate the determining factor of a preferred orientation of GaN on SiO2-patterned m-plane sapphire substrates. We found that the (1100)-orientation is favored over the (1103)-orientation in the region with a small filling factor of SiO2, while the latter orientation becomes preferred in the region with a large filling factor. This result suggests that the effective concentration determines the preferred orientation of GaN: the (1100)- and (1103)-orientations preferred at their low and high concentrations, respectively.

Is hexagonal boron nitride always good as a substrate for carbon nanotube-based devices?

Hexagonal boron nitride sheets have been noted especially for their enhanced properties as substrates for sp(2) carbon-based nanodevices. To evaluate whether such enhanced properties would be retained under various realistic conditions, we investigate the structural and electronic properties of semiconducting carbon nanotubes on perfect and defective hexagonal boron nitride sheets under an external electric field as well as with a metal impurity, using density functional theory. We verify that the use of a perfect hexagonal boron nitride sheet as a substrate indeed improves the device performances of carbon nanotubes, compared with the use of conventional substrates such as SiO2.

Liquid metal nanodroplet dynamics inside nanocontainers.

Here we report direct observations of spatial movements of nanodroplets of Pb metal trapped inside sealed carbon nanocontainers. We find drastic changes in the mobility of the liquid droplets as the particle size increases from a few to a few ten nanometers. In open containers the droplet becomes immobile and readily evaporates to the vacuum environment.

Adsorption properties of chalcogen atoms on a golden buckyball Au16(-) from first principles.

Using first-principles density functional theory, we investigate the adsorption properties of chalcogen elements (oxygen and sulfur) on an anionic golden nanocage Au(16)(-) and its effects on the structural and electronic properties of the golden cage. In particular, we find that when a sulfur atom is encapsulated inside Au(16)(-), its bonding character with Au atoms appears ionic due to electron transfer from sulfur to the gold nanocage. In contrast, the exohedrally adsorbed S atom tends to have strong orbital hybridization with the golden nanocage.

Interplay between structural and electronic properties of bundled Mo6S(9-x)I(x) nanowires.

Using first principles density functional theory, we investigate the structural, electronic and magnetic properties of isolated and bundled Mo(6)S(9 - x)I(x) nanowires with x = 3, 4.5, and 6. The unit cell of each system contains two Mo(6) octahedra decorated with S and I atoms and two S(3) linkages.