Atomic-scale description of 2D Janus MoSO and MoSeO formation: oxidation patterns and band-gap engineering.

Transition metal dichalcogenides (TMDs) have attracted attention due to their broad-ranging physical properties. Their semiconducting characteristics make them attractive for nanotechnology applications. In particular, molybdenum disulfide (MoS) and molybdenum diselenide (MoSe) possess direct band gaps of 1.

Stable Oxygen Incorporation in Superconducting TaN: An Experimental and Theoretical Assessment.

Oxide formation in superconducting TaN thin films is analyzed through experimental measurements and computational simulations. TaN was synthesized in an ultrahigh vacuum (UHV) system by reactive pulsed laser deposition and characterized by X-ray photoelectron spectroscopy; it was also characterized by X-ray diffraction, transmission electron microscopy, and the four-point probe method. Despite being grown in an UHV chamber with a base pressure of 5 × 10 Torr, TaN contains a significant amount of oxygen (up to 20 at.

Synthesis of silver-palladium Janus nanoparticles using co-sputtering of independent sources: experimental and theorical study.

Janus-type nanoparticles are important because of their ability to combine distinct properties and functionalities in a single particle, making them extremely versatile and valuable in various scientific, technological, and industrial applications. In this work, bimetallic silver-palladium Janus nanoparticles were obtained for the first time using the inert gas condensation technique. In order to achieve this, an original synthesis equipment built by Mantis Ltd.

NbC and NbCO MXenes as Anodes in Li-Ion Batteries: A Comparative Study by First-Principles Calculations.

The new generation of Li-ion batteries is based on integrating 2D materials into the electrodes to increase the energy density while reducing the charging time and size. The two-dimensional transition metal carbide or nitride (MXene) materials offer ideal electronic properties, such as metallic behavior, low energy barriers for Li-ion diffusion, and structural stability. This study focuses on NbC and NbCO MXenes, which have shown promising Li-storage capacity, especially the oxidized phase.

Atomic-Scale Description of the Magnetic TiN|FeCo Multilayers.

Motivated by the experimental findings of Wolff et al., we investigated the TiN|FeCo multilayers at the atomic scale. Four different models were employed to investigate the interface, considering both Fe and Co surface terminations of the FeCo compounds.

Atomic-scale study of TiO-GR nanohybrid formation by ALD: the effect of the gas phase precursor.

In the present work, we report on a theoretical-computational study of the growth mechanism of the TiO-Graphene nanohybrid by atomic layer deposition. Hydroxyl groups (OH) are anchoring sites for interacting with the main ALD titanium precursors (Tetrakis (dimethylamino) Titanium, Titanium Tetrachloride, and Titanium Isopropoxide). Results demonstrate that the chemical nature of the precursor directly affects the reaction mechanism in each ALD growth step.

Strain Effects on the Two-Dimensional CrN MXene: An Ab Initio Study.

Structural, electronic, and magnetic properties of two-dimensional CrN MXene under strain were studied. The uniaxial and biaxial strain was considered from -5 to 5%. Phonon dispersion was calculated; imaginary frequency was not found for both kinds of strain.

Predicting the stability and electronic structure of alkali metal aurides.

Density functional theory calculations of phonon modes predict that some compounds of the alkali metal aurides family, general formulaAu(= K, Rb or Cs;= Ti, Zr, Hf, Sn or Pb), have stable three-dimensional phase with a double perovskite-type structure and cubic3¯space group (KPtCl-type). Bader's charge analysis shows that most electron density is located within the six atoms at the octahedra vertices like double perovskite halides. However, the short spacing between Au anions enables d-orbital interactions between them.

Adsorption of crotonaldehyde on metal surfaces: Cu vs Pt.

The thermal chemistry of crotonaldehyde on the surface of a polished polycrystalline copper disk was characterized by temperature-programmed desorption (TPD) and reflection-absorption infrared spectroscopy (RAIRS) and contrasted with previous data obtained on a Pt(111) single crystal substrate. A clear difference in the adsorption mode was identified between the two surfaces, highlighted by the prevalence of RAIRS peaks for the C=C bond on Cu vs for C=O on Pt. Adsorption was also determined to be much weaker on Cu vs Pt, with an adsorption energy on the former ranging from -50 kJ/mol to -65 kJ/mol depending on the surface coverage.

First-principles studies of the strain-induced band-gap tuning in black phosphorene.

Using first-principles calculations, we have studied the band-gap modulation as function of applied strain in black phosphorene (BP). Dynamical stability has been assessed as well. Three cases have been considered, in the first and second, the strain was applied uniaxially, in the- and-axis, separately.

Determining Surface Terminations and Chirality of Noncentrosymmetric FeGe Thin Films via Scanning Tunneling Microscopy.

Scanning tunneling microscopy was used to study the surfaces of 20-100 nm thick FeGe films grown by molecular beam epitaxy. An average surface lattice constant of ∼6.8 Å, in agreement with the bulk value, was observed via scanning tunneling microscopy, low energy electron diffraction, and reflection high energy electron diffraction.

Functionalization of silicene and silicane with benzaldehyde.

Organic functionalization of nanomaterials offers exceptional flexibility in materials design, and applications in molecular sensors and molecular electronics are expected. However, more studies should be conducted to understand the interaction between nanomaterials and organic molecules. In this work, we studied the functionalization of silicene and silicane with benzaldehyde, performing nudged elastic band calculations within density functional theory.

N-Doped carbon nanotubes enriched with graphitic nitrogen in a buckypaper configuration as efficient 3D electrodes for oxygen reduction to HO.

Herein, a series of N-doped carbon nanotube (CNx) samples were obtained by modifying the synthesis temperature. Consequently, the proportion of graphitic nitrogen (Ngraph) in the samples was systematically increased as a function of temperature. This allowed evaluation of the role of the CNx graphitic nitrogen in the oxygen reduction reaction (ORR).

Density functional theory studies of the adsorption of hydrogen sulfide on aluminum doped silicane.

First principles total energy calculations have been performed to study the hydrogen sulfide (H2S) adsorption on silicane, an unusual one monolayer of Si(111) surface hydrogenated on both sides. The H2S adsorption may take place in dissociative or non-dissociative forms. Silicane has been considered as: (A) non-doped with a hydrogen vacancy, and doped in two main configurations; (B) with an aluminum replacing a hydrogen atom and (C-n; n = 1, 2, 3) with an aluminum replacing a silicon atom at a lattice site.