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Silicene is a promising 2D Dirac material as a building block for van der Waals heterostructures (vdWHs). Here we investigate the electronic properties of hexagonal boron nitride/silicene (BN/Si) vdWHs using first-principles calculations. We calculate the energy band structures of BN/Si/BN heterostructures with different rotation angles and find that the electronic properties of silicene are retained and protected robustly by the BN layers. In BN/Si/BN/Si/BN heterostructure, we find that the band structure near the Fermi energy is sensitive to the stacking configurations of the silicene layers due to interlayer coupling. The coupling is reduced by increasing the number of BN layers between the silicene layers and becomes negligible in BN/Si/(BN)3/Si/BN. In (BN)n/Si superlattices, the band structure undergoes a conversion from Dirac lines to Dirac points by increasing the number of BN layers between the silicene layers. Calculations of silicene sandwiched by other 2D materials reveal that silicene sandwiched by low-carbon-doped boron nitride or HfO2 is semiconducting. [ABSTRACT FROM AUTHOR]

Hybrid transition-metal dichalcogenides (TMDs) with different chalcogens on each side (X-TM-Y) have attracted attention because of their unique properties. Nanotubes based on hybrid TMD materials have advantages in flexibility over conventional TMD nanotubes. Here we predict the wide band gap tunability of hybrid TMD double-wall nanotubes (DWNTs) from metal to semiconductor. Using density-function theory (DFT) with HSE06 hybrid functional, we find that the electronic property of X-Mo-Y DWNTs (X = O and S, inside a tube; Y = S and Se, outside a tube) depends both on electronegativity difference and diameter difference. If there is no difference in electron negativity between inner atoms (X) of outer tube and outer atoms (Y) of inner tube, the band gap of DWNTs is the same as that of the inner one. If there is a significant electronegativity difference, the electronic property of the DWNTs ranges from metallic to semiconducting, depending on the diameter differences. Our results provide alternative ways for the band gap engineering of TMD nanotubes. [ABSTRACT FROM AUTHOR]

Heterostructures from mechanically-assembled stacks of two-dimensional materials allow for versatile electronic device applications. Here, we demonstrate the intrinsic charge transport behaviors in graphene-black phosphorus heterojunction devices under different charge carrier densities and temperature regimes. At high carrier densities or in the ON state, tunneling through the Schottky barrier at the interface between graphene and black phosphorus dominates at low temperatures. With temperature increasing, the Schottky barrier at the interface is vanishing, and the channel current starts to decrease with increasing temperature, behaving like a metal. While at low carrier densities or in the OFF state, thermal emission over the Schottky barrier at the interface dominates the carriers transport process. A barrier height of ∼ 67.3 meV can be extracted from the thermal emission-diffusion theory. [ABSTRACT FROM AUTHOR]

Here we report the thermo-controllable self-assembled structures of single-layer 4, 4″-diamino-p-terphenyl (DAT) molecules on Au (110), which are investigated by scanning tunneling microscopy (STM) combined with density functional theory (DFT) based calculations. With the deposition of monolayer DAT molecules on Au (110) and subsequent annealing at 100 °C, all DAT molecules adsorb on a (1 × 5) reconstructed surface with a ladder-like structure. After annealing the sample at about 200 °C, STM images show three distinct domains, including DAT molecules on a (1 × 3) reconstructed surface, dehydrogenated molecules with two hydrogen atoms detached from one amino group (−2H-DAT) on a (1 × 5) reconstructed surface and dehydrogenated molecules with four hydrogen atoms detached from two amino groups (–4H-DAT) on a (1 × 3) reconstructed surface through N–Au bonds. Furthermore, after annealing the sample to 350 °C, STM image shows only one self-assembled structure with −4H-DAT molecules on a (1 × 3) reconstructed surface. Relative STM simulations of different self-assembled structures show excellent agreements with the experimental STM images at different annealing temperatures. Further DFT calculations on the dehydrogenation process of DAT molecule prove that the dehydrogenation barrier on a (1 × 5) reconstructed surface is lower than that on (1 × 3) one, which demonstrate the experimental results that the formation temperature of a (1 × 3) reconstructed surface is higher than that of a (1 × 5) one. [ABSTRACT FROM AUTHOR]

We report the direct measurements of conductivity and mobility in millimeter-sized single-crystalline graphene on SiO2/Si via van der Pauw geometry by using a home-designed four-probe scanning tunneling microscope (4P-STM). The gate-tunable conductivity and mobility are extracted from standard van der Pauw resistance measurements where the four STM probes contact the four peripheries of hexagonal graphene flakes, respectively. The high homogeneity of transport properties of the single-crystalline graphene flake is confirmed by comparing the extracted conductivities and mobilities from three setups with different geometry factors. Our studies provide a reliable solution for directly evaluating the entire electrical properties of graphene in a non-invasive way and could be extended to characterizing other two-dimensional materials. [ABSTRACT FROM AUTHOR]

Large-area patterned films of boron nanowires (BNWs) are fabricated at various densities by chemical vapor deposition (CVD). Different widths of unit-cell of Mo masks are used as templates. The widths of unit-cell of Mo masks are 100 μm, 150 μm, and 200 μm, respectively. The distance between unit cells is 50 μm. The BNWs have an average diameter of about 20 nm and lengths of 10 μm–20 μm. High-resolution transmission electron microscopy analysis shows that each nanowire has a β-tetragonal structure with good crystallization. Field emission measurements of the BNW films show that their turn-on electric fields decrease with width of unit-cell increasing. [ABSTRACT FROM AUTHOR]

Large-area boron nanowire (BNW) films were fabricated on the Si(111) substrate by chemical vapor deposition (CVD). The average diameter of the BNWs is about 20 nm, with lengths of 5–10 μm. Then, graphene-capped boron nanowires (GC-BNWs) were obtained by microwave plasma chemical vapor deposition (MPCVD). Characterization by scanning electron microscopy indicates that few-layer graphene covers the surface of the boron nanowires. Field emission measurements of the BNWs and GC-BNW films show that the GC-BNW films have a lower turn-on electric field than the BNW films. [ABSTRACT FROM AUTHOR]

Four kinds of defects are observed in graphene grown on Ru (0001) surfaces. After cobalt deposition at room temperature, the cobalt nanoclusters are preferentially located at the defect position. By annealing at 530°C, cobalt atoms intercalate at the interface of Graphene/Ru (0001) through the defects. Further deposition and annealing increase the sizes of intercalated Co islands. This provides a method of controlling the arrangement of cobalt nanoclusters and also the density and the sizes of intercalated cobalt islands, which would find potential applications in catalysis industries, magnetism storage, and magnetism control in future information technology. [ABSTRACT FROM AUTHOR]

We review the way to fabricate large-scale, high-quality and single crystalline graphene epitaxially grown on Ru(0001) substrate. A moiré pattern of the graphene/Ru(0001) is formed due to the lattice mismatch between graphene and Ru(0001). This superstructure gives rise to surface charge redistribution and could behave as an ordered quantum dot array, which results in a perfect template to guide the assembly of organic molecular structures. Molecules, for example iron phthalocyanine and C60, on this template show how the molecule-substrate interaction makes different superstructures. These results show the possibility of constructing ordered molecular structures on graphene/Ru(0001), which is helpful for practical applications in the future. [ABSTRACT FROM AUTHOR]

The site-dependent g factor of a single magnetic molecule, with intramolecular resolution, is demonstrated for the first time by low-temperature, high-magnetic-field scanning tunneling microscopy of dehydrogenated Mn-phthalocyanine molecules on Au(111). This is achieved by exploring the magneticfield dependence of the extended Kondo effect at different atomic sites of the molecule. Importantly, an inhomogeneous distribution of the g factor inside a single molecule is revealed. Our results open up a new route to access local spin properties within a single molecule. [ABSTRACT FROM AUTHOR]

The adsorption of 1,4-benzenediamine (BDA) on Au(l 11) and azobenzene on Ag(lll) is investigated using density functional theory (DFT) with the nonlocal van der Waals density functional (vdW-DF) and the semilocal Perdew-Burke-Ernzerhof functional. For BDA on Au(l 11), the inclusion of London dispersion interactions not only dramatically enhances the molecule-substrate binding, resulting in adsorption energies consistent with experimental results, but also significantly alters the BDA binding geometry. For azobenzene on Ag(lll), vdW-DFs produce superior adsorption energies compared to those obtained with other dispersion-corrected DFT approaches. These results provide evidence for the applicability of the vdW-DF approach and serve as practical benchmarks for the investigation of molecules adsorbed on noble-metal surfaces. [ABSTRACT FROM AUTHOR]

First-principles calculations combined with kinetic Monte Carlo simulations are carried out to unambiguously demonstrate the vital role of van der Waals (vdW) interactions in the self-assembly of styrene nanowires on H-terminated Si(100) surfaces. We find that, only with the inclusion of London dispersion forces, accounting for the attractive parts of vdW interactions, are the effective intermolecular interactions reversed from repulsive to attractive. Such attractive interactions, in turn, ensure the preferred growth of long wires under physically realistic conditions as observed experimentally. We further propose a cooperative scheme, invoking the application of an electric field and the selective creation of Si dangling bonds, to drastically improve the ordered arrangement of the molecular nanowires. The present paper represents a significant step forward in the fundamental understanding and precise control of molecular self-assembly guided by London dispersion forces. [ABSTRACT FROM AUTHOR]

TiSe2 is a layered material exhibiting a commensurate (2×2×2) charge density wave (CDW) with a transition temperature of ∼200  K. Recently, incommensurate CDW in bulk TiSe2 draws great interest due to its close relationship with the emergence of superconductivity. Here, we report an incommensurate superstructure in monolayer TiSe2/CuSe/Cu(111) heterostructure. Characterizations by low-energy electron diffraction and scanning tunneling microscopy show that the main wave vector of the superstructure is ∼0.41a* or ∼0.59a* (here a* is in-plane reciprocal lattice constant of TiSe2). After ruling out the possibility of moiré superlattices, according to the correlation of the wave vectors of the superstructure and the large indirect band gap below the Fermi level, we propose that the incommensurate superstructure is associated with an incommensurate charge density wave (I-CDW). It is noteworthy that the I-CDW is robust with a transition temperature over 600 K, much higher than that of commensurate CDW in pristine TiSe2. Based on our data and analysis, we present that interface effect may play a key role in the formation of the I-CDW state. [ABSTRACT FROM AUTHOR]

Firstly, both the rest atoms and the adatoms of Si(111)-7×7 surface are observed simultaneously by scanning tunneling microscopy (STM) when the sample bias voltages are kept less than - 0.7V. The visibility of the rest atoms is rationalized by first-principle calculations and a very sharper tip can resolve them. Secondly, the behaviors of various Ge nanostructures fabricated on Si(111)-7 × 7, ranging from the initial adsorption sites of individual Ge atoms to the aggregation patterns of Ge nanoclusters, and then to 2D extended Ge islands, are comprehensively investigated by STM. The individual Ge atoms tend to substitute for Si adatoms at Si(111)-7 × 7 with the preference of corner adatoms in the faulted half unit when keeping substrate at 150?C. With increasing Ge coverage, individual Ge atoms and Ge nanoclusters coexist on the substrate. Subsequently, the density of Ge nanoclusters increase and cluster-distribution becomes gradually regular with the formation of final 2D extended hexagonal configuration. When keeping the substrate at 300°?C, Ge islands consisting of more complicated reconstructions with intermixing Ge/Si components are present on the substrate. The detail structural characterizations and the bonding nature of the observed Ge nanostructures are enunciated by the first-principle calculations. [ABSTRACT FROM AUTHOR]

The hybridization of magnetism and superconductivity has been an intriguing playground for correlated electron systems, hosting various novel physical phenomena. Usually, localized d or f electrons are central to magnetism. In this study, by placing a PTCDA (3,4,9,10-perylene tetracarboxylic dianhydride) molecular monolayer on ultrathin Pb films, we built a hybrid magnetism/superconductivity (M / SC) system consisting of only s p electronic levels. The magnetic moments reside in the unpaired molecular orbital originating from interfacial charge transfers. We reported distinctive tunneling spectroscopic features of such a Kondo screened p electron impurity lattice on a superconductor in the regime of T K, suggesting the formation of a two-dimensional bound states band. Moreover, moiré superlattices with tunable twist angle and the quantum confinement in the ultrathin Pb films provide easy and flexible implementations to tune the interplay between the Kondo physics and the superconductivity, which are rarely present in M / SC hybrid systems. [ABSTRACT FROM AUTHOR]

Different interatomic spin interactions in graphene-regulated Mn atomic clusters are investigated by low-temperature scanning tunneling microscopy and magnetic-field-dependent inelastic spin excitation spectroscopy. All dimers observed exhibit an antiferromagnetic (AFM) singlet ground state and spin transition from the singlet to triplet states, but their AFM coupling strength shows a unique dependence on their site registration on the graphene. Intriguing spin coupling can be found in the graphene-mediated Mn trimers, which manifest multilevel spin excitations. In combination with Heisenberg spin modeling and first-principles numerical simulation, an exclusive noncollinear spin configuration of the Mn trimer regulated by the graphene template can be determined, and our observed experimental exchange energies cannot be understood by a direct spin exchange mechanism, but suggest a nonlocal Ruderman-Kittel-Kasuya-Yosida indirect spin exchange mechanism through substrate modulation, which has not yet been achieved in graphene so far. [ABSTRACT FROM AUTHOR]