First-principles calculations were performed to investigate the effects of boron/nitrogen dopant on the geometry, electronic structure and magnetic properties of the penta-graphene system. It was found that the electronic band gap of penta-graphene c...
Penta-graphene, a novel two-dimensional carbon allotrope entirely composed of pentagonal carbon rings, has attracted increasing attention due to its unique geometric structure, mechanical robustness, and intrinsic semiconducting nature. In this study...
This study employs molecular dynamics (MD) simulations to investigate the mechanical response and fracture behavior of penta-graphene, a novel two-dimensional carbon allotrope composed entirely of pentagonal rings with mixed sp2–sp3 hybridizati...
We performed first-principles density functional theory (DFT) calculations to numerically investigate the electronic band structures of penta-graphene (PG), a novel two-dimensional carbon material with a pentagonal lattice structure, and its chemical...
Pentagonal two-dimensional allotropes—penta-graphene (PG) and penta-SiC2—are promising but experimentally elusive materials whose identification requires spectroscopic fingerprints that extend beyond ground-state descriptors. Using densit...
Designing a high-performance gas sensor to efficiently detect the hazardous NH3 molecule is beneficial to air monitoring and pollution control. In this work, the first-principles calculations were employed to investigate the adsorption structures, el...
In this paper, we report the results of hydrogen adsorption properties of a new 2D carbon-based material, consisting of pentagons and octagons (Penta-Octa-Penta-graphene or POP-graphene), based on the Grand-Canonical Monte Carlo simulations. The new...
[5.5.5.5]hexaene is a [12]annulene ring with a symmetrically bound carbon atom in its center. This is the smallest hydrocarbon with a hyperbolic paraboloid shape. [5.5.5.5]hexaene and related hydrocarbons are important building blocks in organic and...
This paper presents a new theoretical proposal for a surface plasmon resonance (SPR) terahertz metamaterial absorber with five narrow absorption peaks. The overall structure comprises a sandwich stack consisting of a gold bottom layer, a silica mediu...
Recently, the application of two–dimensional (2D) piezoelectric materials has been seriously hindered because most of them possess only in–plane piezoelectricity but lack out–of–plane piezoelectricity. In this work, using firs...
Force-field Monte Carlo and Molecular Dynamics simulations are used to compare wetting behaviors of model carbon sheets mimicking neat graphene, its saturated derivative, graphane, and related planar allotropes penta-graphene, γ-graphyne, and &...
The pentagon has been proven to be an important structural unit for carbon materials, leading to different physical and chemical properties from those of hexagon-based allotropes. Following the development from graphene to penta-graphene, a breakthro...
On a long path of finding appropriate materials to store hydrogen, graphene and carbon nanotubes have drawn a lot of attention as potential storage materials. Their advantages lie at hand since those materials provide a large surface area (which can...
Materials with high carrier mobility, represented by graphene, have garnered significant interest. However, the zero band gap arising from linear dispersion cannot achieve an ideal on–off ratio in field-effect transistors (FETs), limiting pract...
A novel 2D carbon allotrope, pentagraphyne (PG-yne), was introduced in a recent theoretical study. This unique structure is derived from pentagraphene by incorporating acetylenic linkages between sp3 and sp2 hybridized carbon atoms. Given its intrigu...