We investigate the structural, mechanical, and electronic properties of two-dimensional hexagonal structure group III-VI binary monolayers, $MX$ ($M=\text{B}$, Al, Ga, In $X=\text{O}$, S, Se, Te) using first-principles calculations based on density functional theory. The structural optimization phonon spectrum analysis indicate that all 16 possible compounds are thermally stable. In-plane stiffness values cover a range depending element types can be as high graphene, while calculated bending...

We predict that specific group-IV elements and IV-IV, III-V, II-VI compounds can form stable, freestanding two-dimensional (2D) monolayers consisting of octagon, hexagon, square rings (ohs), in which the threefold coordination atoms is preserved to allow $s{p}^{2}$-type hybridization. These also construct bilayers, multilayers, three-dimensional (3D) layered van der Waals solids, 3D crystals with strong vertical bonds between layers as well quasi-one-dimensional nanotubes nanoribbons diverse...

This paper reveals how the electronic structure, magnetic and topological phase of two-dimensional (2D), single-layer structures bismuth are modified by point defects. We first showed that a free-standing, single-layer, hexagonal structure bismuth, named h-bismuthene, exhibits nontrivial band topology. then investigated interactions between single foreign adatoms bismuthene structures, which comprise stability, bonding, structures. Localized states in diverse locations gap resonant continua...

We predict a two-dimensional monolayer polymorph of boron nitride in an orthorhombic structure (o-${\mathrm{B}}_{2}{\mathrm{N}}_{2})$ using first-principles calculations. Structural optimization, phonon dispersion, and molecular dynamics calculations show that o-${\mathrm{B}}_{2}{\mathrm{N}}_{2}$ is thermally dynamically stable. semiconductor with direct band gap 1.70 eV according to based on hybrid functionals. The has high optical absorption the visible range armchair direction while low...

A metallic carbon monolayer in the biphenylene network (specified as C ohs) becomes an insulator upon hydrogenation CH ohs). Patterned dehydrogenation of this ohs can offer a variety intriguing functionalities. Composite structures constituted by alternating stripes and with different repeat periodicity chirality display topological properties form heterostructures tunable band-lineup or Schottky barrier height. Alternating arrangements these finite size enable one to also construct double...

Based on the first-principles calculations, we predict that well-known 2H-MoS2 monolayer of trigonal prismatic phase appearing in a hexagonal network can also constitute another stable biphenylene (B-MoS2). It consists connected octagon, hexagon and square rings hence maintains same numbers neighbors constituent atoms, but its bonds between transition metal chalcogen atoms are deformed to construct direct narrow band gap semiconductor with directional electronic conduction optical properties...

We investigated the effects of vacancy, void, substitutional impurity, isolated adsorption selected adatoms, and their patterned coverage on physical chemical properties metallic carbon silicon monolayers in a biphenylene network. These can acquire diverse electronic magnetic to become more functional depending repeating symmetry, size point defects, type adsorbed adatoms. While monovacancy attains local moment, its void display closed edge states with interesting effects. Adsorbed...

Graphene can be hydrogenated fully on both sides and also semihydrogenated one side to constitute graphane graphone, respectively. While are wide band gap semiconductors, graphone acquires a magnetic ground state originating from unpaired π-bonds. We predict that lateral composite structures/heterostructures constructed by the patterned dehydrogenation of or with commensurate interfaces, which display diverse physical properties depending their constituents, interface geometry, size. When...

We studied the effect of strain engineering on electronic, structural, mechanical, and optical properties orthorhombic diboron dinitride (o-${\mathrm{B}}_{2}{\mathrm{N}}_{2}$) through first-principles calculations. The 1.7-eV direct band gap observed in unstrained o-${\mathrm{B}}_{2}{\mathrm{N}}_{2}$ can be tuned up to 3 eV or down 1 by applying 12% tensile armchair zigzag directions, respectively. Ultimate values were found comparable with that graphene. Our calculations revealed partial...

When covered by gadolinium (Gd) atoms, silicene, a freestanding monolayer of Si atoms in honeycomb network, remains stable above the room temperature and becomes two-dimensional (2D) ferromagnetic semiconductor, despite antiferromagnetic ground state three-dimensional bulk ${\mathrm{GdSi}}_{2}$ crystal. In thin multilayers, even if magnetic moments are ordered parallel same Gd atomic planes, they antiparallel between nearest planes; hence exhibit ferrimagnetic behavior. contrast,...

Semiconducting selenium and tellurium in their 3D bulk trigonal structures consist of parallel weakly interacting helical chains atoms display a number peculiarities. We predict that thermal excitations, 2D compressive strain excess charge positive negative polarity mediate metal-insulator transitions by transforming these semiconductors into different metallic crystal structures. When heated to high temperature, or compressed, charged positively, they change simple cubic structure with...

Honeycomb monolayer structure of RuC and its structural analogues with Li coverage display peculiar electronic properties which promise wide range applications.

Carbon biphenylene network (C-BPN), which is an ultra-thin material consisting of carbon atoms arranged in square-hexagonal-octagonal (4-6-8) periodic rings, has intriguing properties for nano-scale device design due to its unique crystal structure. Here, using the Landauer formalism combination with first-principles calculations, we show that C-BPN a highly stable thermoelectric at elevated temperatures under mechanical strain, where efficiency can be anisotropically engineered. Transport...

Abstract Metallic nanoparticle (NP)‐decorated electrospun micro/nanofibers as an ideal photocatalytic system for the degradation of organic dyes may provide unique advantages in terms 3D morphology with high surface area, well‐controlled porosity, low cost, good interconnectivity, and excellent flexibility. However, novel, flexible, low‐cost, efficient fabrication methods are still demanded to obtain activity. In this report, first time, we propose gold NP (AuNP)‐decorated...

We predicted a stable, zigzag chain structure of Molybdenum Mo, which, being basic structural unit, can construct stable 0D or quantum dot (segments atomic chains and rings), 1D (various infinite chains), quasi-1D (nanoribbons nanotubes), 2D (bilayers) structures entailing critical magnetic, elastic, electronic properties. This chain, constituted by strong Mo–Mo covalent bonds, is nonmagnetic semiconductor but undergoes an insulator–metal transition under compression acquiring ferromagnetic...