The structural, electronic, and optical characteristics of multilayer C δ‐graphyne and δ‐
graphyne‐like BN sheets are discussed by first‐principles study. The calculations approved …

We have used density functional theory to study the electronic properties of T graphene-like
C, C–BN and BN sheets. The planar T graphene with metallic property has been …

The geometrical, electronic structure, and magnetic properties of the half-metallocene of M
(M= Fe, Co, Ni) adsorbed on Stone–Wales defected graphene (SWG) were studied using …

First-principles calculations engaging density functional theory (DFT) are employed to
systematically study the optical characteristics of monolayer and bilayer boron nitride (BN) …

Rechargeable aluminum-ion batteries draw attention in the energy storage system because
of their massive gravimetric and volumetric capacities at low cost due to high abundance of …

This study delves into the geometrical structure, electronic characteristics, and optical
properties of hydrogen (H) and fluorine (F) substituted graphyne (GY) and graphdiyne (GDY) …

Density functional theory has been used to study the effect of hydrogen peroxide on the
electronic properties of single walled carbon nanotubes. The metallic and semiconducting …

Another form of carbon-based two-dimensional material in the graphene family, named the
α2-graphyne sheet, was predicted very recently. The α2-graphyne sheet was created by …

The influence of electric field on the electronic properties of bilayer and trilayer graphyne
has been studied using the density functional theory. We have investigated alpha graphyne …

Abstract The presence of Stone–Wales, single and double vacancy defect sites in bilayer
graphene was studied by means of dispersion corrected density functional theory. Based on …