DFT Study on the Janus ZrSSe Monolayer for Its Potential Application in NO Gas Sensing.

The growth of industry has resulted in increased global air pollution, necessitating the urgent development of highly sensitive gas detectors. In this work, the adsorption of the Janus ZrSSe monolayer for CO, CO, NH, NO, NO, and O was studied by first-principles calculations. First, the stability of the ZrSSe monolayer is confirmed through calculations of cohesive energy and AIMD simulations.

3D Fast Sodium Transport Network of MoS Endowed by Coupling of Sulfur Vacancies and Sn Doping for Outstanding Sodium Storage.

A sulfur vacancy-rich, Sn-doped as well as carbon-coated MoS composite (Vs-SMS@C) is rationally synthesized via a simple hydrothermal method combined with ball-milling reduction, which enhances the sodium storage performance. Benefiting from the 3D fast Na transport network composed of the defective carbon coating, Mo─S─C bonds, enlarged interlayer spacing, S-vacancies, and lattice distortion in the composite, the Na storage kinetics is significantly accelerated. As expected, Vs-SMS@C releases an ultrahigh reversible capacity of 1089 mAh g at 0.

Cu- and Al-Decorated Monolayer TiSe for Enhanced Gas Detection Sensitivity: A DFT Study.

The rapid industrial development has contributed to worsening global pollution, necessitating the urgent development of highly sensitive, cost-effective, and portable gas sensors. In this work, the adsorption of CO, CO, HS, NH, NO, NO, O, and SO gas molecules on pristine and Cu- and Al-decorated monolayer TiSe has been investigated based on first-principles calculations. First, the results of the phonon spectrum and ab initio molecular dynamics simulations demonstrated that TiSe is dynamically stable.

Building up a view and understanding of the multifunctional activity of black phosphorous nanosheet modified with the metal atom.

Constructing metal-semiconductor interfaces by loading metal atoms onto two-dimensional material to build atomically dispersed single-atom catalysts (SACs) has emerged as a new frontier for improving atom utilization and designing multifunctional electrocatalysts. Nowadays, studies on black phosphorus nanosheets in electrocatalysis have received much attention and the successful preparation of metal nanoparticle/black phosphorus (BP) hybrid electrocatalysts indicates BP nanosheets can serve as a potential support platform for SACs. Herein, by using large-scale ab initio calculations, we explored a large composition space of SACs with transition metal atoms supported on BP monolayer (M-BP) and built a comprehensive picture of activity trend, stability, and electronic origin towards oxygen reduction and evolution reaction (ORR and OER) and hydrogen evolution reaction (HER).

Janus-functionalization induced magnetism and improved optoelectronic properties in two-dimension silicene and germanene: insights from first-principles calculations.

In this paper, the structural stability, optoelectronic and magnetic properties of silicene and germanene monolayers Janus-functionalized simultaneously with hydrogen and alkali metal atoms (Li and Na) are investigated systematically by using first-principles calculations. The calculated results of themolecular dynamics simulations and cohesive energies indicate that all functionalized cases have good stability. Meanwhile, the calculated band structures show that all functionalized cases retain the Dirac cone.

Rational design of a CN/CB p-n heterostructure as a promising anode material in Li-ion batteries.

It is urgent to develop high-performance anode materials for lithium-ion batteries. In this work, a CN/CB p-n heterostructure was systematically investigated by first-principles calculations. The bonding strength of Li in CN is relatively low (-0.

Inversion Symmetry and Exotic Interlayer Exciton Behavior in Twisted Trilayer MoS Produced by Vapor Deposition.

Two-dimensional materials (2DMs) that are stacked vertically with a certain twist angle provide new degrees of freedom for designing novel physical properties. Twist-related properties of homogeneous bilayer and heterogeneous bilayer 2DMs, such as excitons and phonons, have been described in many pioneering works. However, twist-related properties of homogeneous trilayer 2DMs have been rarely reported.

Stack-dependent ion diffusion behavior in two-dimensional bilayer CB.

In recent years, two-dimensional (2D) C-based materials have been intensively studied due to their excellent physicochemical properties. Meanwhile, extensive research has revealed that the electrical properties of layered materials can be tuned by changing the stacking pattern. However, the tuning of ion diffusion properties through stacking remains to be explored.

Large-Area Synthesis of Layered HfS Se Alloys with Fully Tunable Chemical Compositions and Bandgaps.

Alloying transition metal dichalcogenides (TMDs) with different compositions is demonstrated as an effective way to acquire 2D semiconductors with widely tunable bandgaps. Herein, for the first time, the large-area synthesis of layered HfS Se alloys with fully tunable chemical compositions on sapphire by chemical vapor deposition is reported, greatly expanding and enriching the family of 2D TMDs semiconductors. The configuration and high quality of their crystal structure are confirmed by various characterization techniques, and the bandgap of these alloys can be continually modulated from 2.

Temperature-Sensitive Structure Evolution of Lithium-Manganese-Rich Layered Oxides for Lithium-Ion Batteries.

Cathodes of lithium-rich layered oxides for high-energy Li-ion batteries in electrically powered vehicles are attracting considerable attention by the research community. However, current research is insufficient to account for their complex reaction mechanism and application. Here, the structural evolution of lithium-manganese-rich layered oxides at different temperatures during electrochemical cycling has been investigated thoroughly, and their structural stability has been designed.

Fabrication and Emission Performance of Nanostructured Re-W Matrix Impregnated Cathodes.

In this study, rhenium-tungsten mixed particles with different content of rhenium have been prepared by spray-drying method followed by hydrogen reduction. Using such particles, the cathodes have been prepared by powder metallurgy followed by impregnating BaO, CaO, and Al2O3 with 4:1:1 molar ratio. After proper activation, electron emission test is performed in standard parallel-plate diode configuration.

Electronic and magnetism properties of two-dimensional stacked nickel hydroxides and nitrides.

Two-dimensional (2D) layered materials receive a lot of attention because of their outstanding intrinsic properties and wide applications. In this work, the structural, electronic and magnetic properties of nickel hydroxides (Ni(OH)2) and nitrides XN (X = B, Al, and Ga) heterostructures are studied by first-principles calculations. The results show that the pristine monolayer Ni(OH)2 owns no macro magnetism with antiferromagnetic (AFM) coupling between two nearest Ni atoms, the electronic structure can be modulated through the heterostructures.