Related papers: Mechanical responses of borophene sheets: A first-…
We report an extensive study of the properties of carbyne using first-principles calculations. We investigate carbyne's mechanical response to tension, bending, and torsion deformations. Under tension, carbyne is about twice as stiff as the…
The electronic and phonon transport properties of graphene-like boron phosphide (BP), boron arsenide (BAs), and boron antimonide (BSb) monolayers are investigated using first-principles calculations and Boltzmann theory. By considering both…
A discovery of the unusual thermal properties of graphene stimulated experimental, theoretical and computational research directed at understanding phonon transport and thermal conduction in two-dimensional material systems. We provide a…
This review on graphene, a one atom thick, two-dimensional sheet of carbon atoms, starts with a general description of the graphene electronic structure as well as a basic experimental toolkit for identifying and handling this material.…
A family of unusually stable boron cages was identified and examined using first-principles local density functional method. The structure of the fullerenes is similar to that of the B12 icosahedron and consists of six crossing…
Phosphorene, the monolayer form of the (black) phosphorus, was recently exfoliated from its bulk counterpart. Phosphorene oxide, by analogy to graphene oxide, is expected to have novel chemical and electronic properties, and may provide an…
Borophene is a monolayer materials made of boron. A perfect planar boropehene called $\beta_{12}$ borophene has Dirac cones and they are well reproduced by a tight-binding model according to recent experimental and first-principles…
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…
Molybdenum disulfide (MoS2) is a highly attractive 2D material due to its interesting electronic properties. Recent experimental advances confirm the possibility of further tuning the electronic properties of MoS2 through the fabrication of…
Graphene has been widely studied for various applications due to its outstanding electrical and mechanical properties. However, its potential in thermoelectric applications has been limited by a low Seebeck coefficient and high thermal…
We focused on elastic properties of B- and N-doped graphene in wide range of concentrations up to 20%. The Young's, bulk and shear moduli and Poisson's ratio have been calculated by means of the density functional theory for a…
The 8-Pmmn borophene, a boron analogue of graphene, hosts tilted and anisotropic massless Dirac fermion quasiparticles owing to the presence of the distorted graphene-like sublattice. First-principles calculations show that the stacked…
In recent years, graphene-like boron carbide and carbon nitride nanosheets have attracted remarkable attentions, owing to their semiconducting electronic nature and outstanding mechanical and heat transport properties. Graphene-like BC6N is…
Graphene is a material of excellent mechanical properties, which make it an ideal fiber for reinforcing metal. Since iron is the most used metal in the world, reinforcing iron with graphene can reduce the overall requirement of material in…
Bond stretching and angle bending force fields, appropriate to describe in-plane motion of graphene sheets, are derived using first principles' methods. The obtained force fields are fitted by analytical anharmonic energy potential…
The thermoelectric properties of in plane heterostructures made of Graphene and hexagonal Boron Nitride (BN) have been investigated by means of atomistic simulation. The heterostructures consist in armchair graphene nanoribbons to the sides…
\textit{Ab initio} calculations within the density functional theory formalism are performed to investigate the stability and electronic properties of fluorinated bilayer graphene (bilayer fluorographene). A comparison is made to previously…
The element boron has long been central to two-dimensional superconducting materials, and numerous studies have demonstrated the presence of superconductivity in various boron-based structures. Recent work introduced a new variant: Bilayer…
In search of substrates for adsorption of He atoms allowing for novel quantum phases in restricted geometry we study the case of borophane. We focus on two allotropes of borophane, alpha-4H and Rect-2H. With a suitable Density Functional…
Graphene, a thinnest material in the world, can form moire structures on different substrates, including graphite, h-BN, or metal surfaces. In such systems the structure of graphene, i. e. its corrugation, as well as its electronic and…