Prediction of single-layer antimony oxyselenide (SbOSe): metal-to-semiconductor transition via hydrogenation.

In this study, the structural, electronic, vibrational, and mechanical properties of single-layer Antimony Oxyselenide (SbOSe) and its hydrogenated structure (SbOSeH) are investigated by performing density functional theory-based first principles calculations. Geometry optimizations reveal that single-layer SbOSecrystallizes in tetragonal structure which is shown to possess dynamical stability by means of phonon band dispersions. In addition, the mechanical stability of the predicted single layer is satisfied via the linear-elastic parameters.

Anisotropic structural, vibrational, electronic, optical, and elastic properties of single-layer hafnium pentatelluride: an study.

Motivated by the highly anisotropic nature of bulk hafnium pentatelluride (HfTe), the structural, vibrational, electronic, optical, and elastic properties of single-layer two-dimensional (2D) HfTe were investigated by performing density functional theory (DFT)-based first-principles calculations. Total energy and geometry optimizations reveal that the 2D single-layer form of HfTe exhibits in-plane anisotropy. The phonon band structure shows dynamic stability of the free-standing layer and the predicted Raman spectrum displays seven characteristic Raman-active phonon peaks.

Ion and Molecule Sieving through Highly Stable Graphene-Based Laminar Membranes.

Biological ion channels use both their sizes and residual groups to reject large ions and molecules and allow highly selective permeation of small species with similar sizes. To realize these properties in artificial membranes, the main challenge is the precise control of both the channel size and the interior at the nanoscale. Here we report the permeation of ions and molecules through interlayer channels in graphene-based laminar membranes.

High-throughput analysis of tetragonal transition metal Xenes.

We report a high-throughput first-principles characterization of the structural, mechanical, electronic, and vibrational properties of tetragonal single-layer transition metal Xenes (t-TMXs). Our calculations revealed 22 dynamically, mechanically and chemically stable structures among the 96 possible free-standing layers present in the t-TMX family. As a fingerprint for their structural identification, we identified four characteristic Raman active phonon modes, namely three in-plane and one out-of-plane optical branches, with various intensities and frequencies depending on the material in question.

Gas permeation through graphdiyne-based nanoporous membranes.

Nanoporous membranes based on two dimensional materials are predicted to provide highly selective gas transport in combination with extreme permeance. Here we investigate membranes made from multilayer graphdiyne, a graphene-like crystal with a larger unit cell. Despite being nearly a hundred of nanometers thick, the membranes allow fast, Knudsen-type permeation of light gases such as helium and hydrogen whereas heavy noble gases like xenon exhibit strongly suppressed flows.

First-principles investigation of electronic, mechanical and thermoelectric properties of graphene-like XBi (X = Si, Ge, Sn) monolayers.

Research progress on single layer group III monochalcogenides has been increasing rapidly owing to their interesting physics. Herein, we investigate the dynamically stable single layer forms of XBi (X = Ge, Si or Sn) using density functional theory calculations. Phonon band dispersion calculations and ab initio molecular dynamics simulations reveal the dynamical and thermal stability of the considered monolayers.

Aluminum and lithium sulfur batteries: a review of recent progress and future directions.

Advanced materials with various micro-/nanostructures have attracted plenty of attention for decades in energy storage devices such as rechargeable batteries (ion- or sulfur based batteries) and supercapacitors. To improve the electrochemical performance of batteries, it is uttermost important to develop advanced electrode materials. Moreover, the cathode material is also important that it restricts the efficiency and practical application of aluminum-ion batteries.

Blue Energy Conversion from Holey-Graphene-like Membranes with a High Density of Subnanometer Pores.

Blue energy converts the chemical potential difference from salinity gradients into electricity via reverse electrodialysis and provides a renewable source of clean energy. To achieve high energy conversion efficiency and power density, nanoporous membrane materials with both high ionic conductivity and ion selectivity are required. Here, we report ion transport through a network of holey-graphene-like sheets made by bottom-up polymerization.

Two-Dimensional Covalent Crystals by Chemical Conversion of Thin van der Waals Materials.

Most of the studied two-dimensional (2D) materials have been obtained by exfoliation of van der Waals crystals. Recently, there has been growing interest in fabricating synthetic 2D crystals which have no layered bulk analogues. These efforts have been focused mainly on the surface growth of molecules in high vacuum.

Nitrogenated, phosphorated and arsenicated monolayer holey graphenes.

Motivated by a recent experiment that reported the synthesis of a new 2D material nitrogenated holey graphene (C2N) [Mahmood et al., Nat. Commun.