相关论文: O2 Adsorption on Defective Penta-Graphene Lattices

The electronic transport properties of graphene-based superlattice structures are investigated. A graphene-based modulation-doped superlattice structure geometry is proposed and consist of periodically arranged alternate layers:…

In this paper we introduce a new structure similar to the graphane which we call it penta graphane. This structure is obtained by adding hydrogen to penta graphene bond. We study the electronic and phononic structure of penta graphane. We…

Two-dimensional (2D) boron-based materials have gained increasing interest due to their exceptional physicochemical properties and potential technological applications. In this way, borospherenes, a 2D Boron-based fullerene-like lattice…

Hydration properties of graphene oxide (GO) are essential for most of its potential applications. In this work, we employ atomistic molecular dynamics simulations to investigate seven GO compositions with different levels of oxygenation.…

Adsorption is one important way applied to water decontamination, where carbon is commonly used as highly effective absorbent. Carbon of different morphologies and structures normally demonstrate distinct capabilities to adsorption-typed…

Recently, a new class of carbon allotrope called protomene was proposed. This new structure is composed of sp2 and sp3 carbon-bonds. Topologically, protomene can be considered as an sp3 carbon structure (~80% of this bond type) doped by sp2…

We present a tight-binding parametrization for penta-graphene that correctly describes its electronic band structure and linear optical response. The set of parameters is validated by comparing to ab-initio density functional theory…

Using first-principle many-body perturbation theory, we investigate the optical properties of 8- borophene at two levels of approximations; the GW method considering only the electron-electron interaction and the GW in combination with the…

Exploring novel materials with enhanced optical nonlinearities at low power levels with ultrafast response and small footprints is of great interests for information processing, communication, sensing and quantum systems. Recent progress on…

Graphynes are a family of porous carbon allotropes that are viewed as ideal 2D nanofilters. In this present work, the authors have modified the Improved Lennard-Jones (ILJ) semi-empirical potential used in the previous works by adding the…

The strength of light-matter interaction is of central importance in photonics and optoelectronics. For many widely studied two-dimensional semiconductors, such as MoS2, the optical absorption due to exciton resonances increases with…

A quasi-2D semiconductor carbon allotrope called tetrahexcarbon, also named tetragraphene, was recently proposed featuring an unusual structure combining squared and hexagonal rings. Mechanical and electronic properties of tetragraphene…

Graphene is a single layer of carbon atoms arranged in a honeycomb lattice with remarkable mechanical and electrical properties. Regarded as the thinnest and narrowest conductive mesh, it has drastically different transmission behaviours…

The electrochemical hydrogenation of graphene induces a robust and reversible conductor-insulator transition, of strong interest in logic-and-memory applications. However, its mechanism remains unknown. Here we show that it proceeds as a…

We numerically and experimentally investigate graphene-based optical absorbers that exploit guided mode resonances (GMRs) achieving perfect absorption over a bandwidth of few nanometers (over the visible and near-infrared ranges) with a…

In order to study the novel gas detection or sensing applications of gallium nitride monolayer (GaN-ML), we mainly focused on the structural, energetic, electronic and magnetic properties of toxic gas molecules (CO, NO) adsorbed on…

In this study used is an approach based on measurements of the total energy distribution (TED) of field emitted electrons in order to examine the properties of Pd (133) from the aspect of both hydrogen adsorption and surface hydrides…

The adsorption of CO on the Pt(111) surface in a root3 x root3 pattern has been studied with the gradient corrected functional of Perdew and Wang and the B3LYP hybrid functional. A slab which is periodic in two dimensions is used to model…

Novel low-band-gap copolymer oligomers are proposed on the basis of density functional theory (DFT) quantum chemical calculations of photophysical properties. These molecules have an electron donor-accepter (D-A) architecture involving…

The electronic properties of graphene are unique and are attracting increased attention to this novel 2-dimensional system. Its photonic properties are not less impressive. For example, this single atomic layer absorbs through direct…