Remarkably high tensile strength and lattice thermal conductivity in wide band gap oxidized holey graphene CO nanosheet.

Recently, the synthesis of oxidized holey graphene with the chemical formula CO has been reported (J. Am. Chem.

BODIPY-Based Macrostructures: A Design Strategy toward Enhancing the Efficiency of Dye-Sensitized Solar Cells.

Among the metal-free dyes, boron dipyrromethene (BODIPY) has attracted much attention in the solar cell industry due to its thermal stability and tunable electronic and photophysical properties. However, the low power conversion efficiency of dye-sensitized solar cells based on BODIPY has limited their widespread application. Accordingly, different types of structural modifications have already been proposed to improve the photophysical properties of the BODIPY dyes.

Graphsene as a novel porous two-dimensional carbon material for enhanced oxygen reduction electrocatalysis.

Graphene allotropes with varied carbon configurations have attracted significant attention for their unique properties and chemical activities. This study introduces a novel two-dimensional carbon-based material, termed Graphsene (GrS), through theoretical study. Comprising tetra-, penta-, and dodeca-carbon rings, GrS's cohesive energy calculations demonstrate its superior structural stability over existing graphene allotropes, including graphyne and graphdiyne families.

Comment on "Two-dimensional penta-like PdPSe with a puckered pentagonal structure: a first-principles study" by A. Bafekry, M. M. Fadlallah, M. Faraji, A. Shafique, H. R. Jappor, I. Abdolhoseini Sarsari, Y. S. Ang and M. Ghergherehchii, , 2022, , 9990.

Recently, Bafekry [, 2022, , 9990-9997] presented their density functional theory (DFT) results on the electronic, thermal and dynamical stability, and the elastic, optical and thermoelectric properties of the PdPSe monolayer. The aforementioned theoretical work however includes inaccuracies in the analysis of the electronic band structure, bonding mechanism, thermal stability and phonon dispersion relation of the PdPSe monolayer. We also found noticeable errors in the evaluation of Young's modulus and thermoelectric properties.

A first-principles and machine-learning investigation on the electronic, photocatalytic, mechanical and heat conduction properties of nanoporous CN monolayers.

Carbon nitride nanomembranes are currently among the most appealing two-dimensional (2D) materials. As a nonstop endeavor in this field, a novel 2D fused aromatic nanoporous network with a CN stoichiometry has been most recently synthesized. Inspired by this experimental advance and exciting physics of nanoporous carbon nitrides, herein we conduct extensive density functional theory calculations to explore the electronic, optical and photocatalytic properties of the CN monolayer.

Two-dimensional silicon bismotide (SiBi) monolayer with a honeycomb-like lattice: first-principles study of tuning the electronic properties.

Using density functional theory, we investigate a novel two-dimensional silicon bismotide (SiBi) that has a layered GaSe-like crystal structure. molecular dynamic simulations and phonon dispersion calculations suggest its good thermal and dynamical stability. The SiBi monolayer is a semiconductor with a narrow indirect bandgap of 0.

Correction: The mechanical, electronic, optical and thermoelectric properties of two-dimensional honeycomb-like of XSb (X = Si, Ge, Sn) monolayers: a first-principles calculations.

[This corrects the article DOI: 10.1039/D0RA05587E.].

Copper halide diselenium: predicted two-dimensional materials with ultrahigh anisotropic carrier mobilities.

On the basis of first-principles calculations, we discuss a new class of two-dimensional materials-CuXSe (X = Cl, Br) nanocomposite monolayers and bilayers-whose bulk parent was experimentally reported in 1969. We show the monolayers are dynamically, mechanically and thermodynamically stable and have very small cleavage energies of ∼0.26 J m, suggesting their exfoliation is experimentally feasible.

Evolutionary search for (M©B) (M = Sc-Ni; Q = 0/-1) clusters: bowl/boat vs. tubular shape.

Herein, using universal structure predictor: evolutionary xtallography (USPEX) method, followed by density functional theory (DFT) calculations, we performed global searches for the most stable structures of (M©B) (M = Sc, Ti, V, Cr, Mn, Fe, Co, Ni; Q = 0, -1) clusters. It was found that the obtained ground-state structures of (M©B) clusters exhibited a distinct structural evolution as M changed from V to Ni: from bowl-shaped, to boat-shaped, to an M-centered tubular structure named wheel-shaped, to drum-shaped (the metal atom was adsorbed on top of the cross section of the B species). Our analysis shows that hyper-coordination and the size of the metal atom are two competing factors determining the relative stability and topological properties of the (M©B) clusters, resulting in unprecedented structures for Sc, Ti, and Ni-doped clusters.

Arsenic for high-capacity lithium- and sodium-ion batteries.

We report arsenic (As) as a promising alternative to graphite anode materials in lithium- and sodium-ion batteries (LIBs and SIBs). The electrochemical properties of the As/carbon nanocomposite for both LIBs and SIBs were investigated using experimental and theoretical approaches. The LIBs showed excellent cycling performance, with a reversible capacity of 1306 mA h g-1 (after 100 cycles), which is much higher than that of Li3As (1072 mA h g-1).

Electronic structure of the germanium phosphide monolayer and Li-diffusion in its bilayer.

Based on the first-principles calculations, we predict that the monoclinic GeP can be exfoliated into two-dimensional (2D) monolayers. In fact, the interlayer van der Waals interactions are found to be comparable to those in black phosphorus. For the first time, we also elaborate mechanical and electronic properties of the monolayer for possible applications in optoelectronics.

Red-to-Ultraviolet Emission Tuning of Two-Dimensional Gallium Sulfide/Selenide.

Graphene-like two-dimensional (2D) nanostructures have attracted significant attention because of their unique quantum confinement effect at the 2D limit. Multilayer nanosheets of GaS-GaSe alloy are found to have a band gap (Eg) of 2.0-2.

Reversible Halide Exchange Reaction of Organometal Trihalide Perovskite Colloidal Nanocrystals for Full-Range Band Gap Tuning.

In recent years, methylammonium lead halide (MAPbX3, where X = Cl, Br, and I) perovskites have attracted tremendous interest caused by their outstanding photovoltaic performance. Mixed halides have been frequently used as the active layer of solar cells, as a result of their superior physical properties as compared to those of traditionally used pure iodide. Herein, we report a remarkable finding of reversible halide-exchange reactions of MAPbX3, which facilitates the synthesis of a series of mixed halide perovskites.

Reactivity of the free and (5,5)-carbon nanotube-supported AuPt bimetallic clusters towards O2 activation: a theoretical study.

Density functional theory (DFT)-based calculations were carried out to predict the geometry, energy and electronic structures of the small bimetallic AumPtn (2 ≤m + n≤ 4) clusters deposited on a single-wall (5,5)-carbon nanotube (CNT). The chemical reactivity of these supported bimetallic clusters towards O2 reduction reaction was also considered. The calculations indicate that Au atoms tend to avoid the CNT atoms, whereas the opposite occurs for Pt atoms, a behavior which can be rationalized through analyses of the density of states plots.

Phase evolution of tin nanocrystals in lithium ion batteries.

Sn-based nanostructures have emerged as promising alternative materials for commercial lithium-graphite anodes in lithium ion batteries (LIBs). However, there is limited information on their phase evolution during the discharge/charge cycles. In the present work, we comparatively investigated how the phases of Sn, tin sulfide (SnS), and tin oxide (SnO2) nanocrystals (NCs) changed during repeated lithiation/delithiation processes.

Tetragonal phase germanium nanocrystals in lithium ion batteries.

Various germanium-based nanostructures have recently demonstrated outstanding lithium ion storage ability and are being considered as the most promising candidates to substitute current carbonaceous anodes of lithium ion batteries. However, there is limited understanding of their structure and phase evolution during discharge/charge cycles. Furthermore, the theoretical model of lithium insertion still remains a challenging issue.