Related papers: Mechanical Properties of Pristine and Defective Ca…
The room temperature carrier mobility in atomically thin 2D materials is usually far below the intrinsic limit imposed by phonon scattering as a result of scattering by remote charged impurities in its environment. We simulate the charged…
In this work we develop a compact multi-orbital tight-binding model for phosphorene that accurately describes states near the main band gap. The model parameters are adjusted using as reference the band structure obtained by a…
The electronic and structural properties of zigzag and armchair single-wall carbon nanotubes (SWCNT) with a single vacancy or two vacancies located at various distances have been obtained within the frame of the Density Function Theory…
Black phosphorus is not stable when it is exposed to air. When covered or terminated by single layer carbon atoms, such as graphene carbon nanotube, it is more strongly protected in the rapid degradation than the bare black phosphorus.…
Popgraphene (PopG) is a new 2D planar carbon allotrope which is composed of $5-8-5$ carbon rings. PopG is intrinsically metallic and possesses excellent thermal and mechanical stability. In this work, we report a detailed study of the…
The first order standard perturbation theory combined with ab initio projector augmented wave operator challenges the realization of the standard Sternheimer equation with linear computational efficiency. This efficiency motivates us to…
A new formula for elastic bending modulus of monolayer graphene is derived analytically from an empirical potential for solid-state carbon-carbon bonds. Two physical origins are identified for the non-vanishing bending modulus of the…
Molecular dynamics (MD) simulations with Adaptive Intermolecular Reactive Empirical Bond Order (AIREBO) force fields were conducted to determine the transversely isotropic elastic properties of carbon nanotubes (CNTs) containing vacancies.…
The deformation and fracture behaviour of one-atom-thick mechanically exfoliated graphene has been studied in detail. Monolayer graphene flakes with different lengths, widths and shapes were successfully prepared by mechanical exfoliation…
Monolayers of anisotropic cells exhibit long-ranged orientational order and topological defects. During the development of organisms, orientational order often influences morphogenetic events. However, the linkage between the mechanics of…
We study the collective behaviour of a close packed monolayer of non-Brownian particles at a fluid-liquid interface. Such a particle raft forms a two-dimensional elastic solid and can support anisotropic stresses and strains, e.g. it…
We investigate electromechanical properties of two-dimensional MoS$_2$ monolayers in the 1H, 1T, and 1T$^\prime$ structures as a function of charge doping by using density functional theory. We find isotropic elastic moduli in the 1H and 1T…
We have investigated through fully atomistic reactive molecular dynamics and DFT simulations, the mechanical properties and fracture dynamics of novamene, a new 3D carbon allotrope structure recently proposed. Our results showed that…
Newly fabricated monolayer phosphorene and its few-layer structures are expected to be promising for electronic and optical applications because of their finite direct band gaps and sizable but anisotropic electronic mobility. By…
The equilibrium properties of hard rod monolayers are investigated in a lattice model (where position and orientation of a rod are restricted to discrete values) as well as in an off--lattice model featuring spherocylinders with continuous…
We theoretically explore the effect of metal and disulphur vacancies on electronic and optical properties of MoS$_2$ and WS$_2$ monolayers based on a Slater-Koster tight-binding model and including the spin-orbit coupling. We show that the…
Optical and electronic properties of black phosphorus strongly depend on the number of layers and type of stacking. Using first-principles calculations within the framework of density functional theory, we investigate the electronic…
Recently, a new two-dimensional carbon allotrope called pentagraphene (PG) was proposed. PG exhibits mechanical and electronic interesting properties, including typical band gap values of semiconducting materials. PG has a Cairo-tiling-like…
Vacancy formation energetics fundamentally govern the structural integrity and catalytic behavior of metal surfaces. Contrary to conventional coordination-dependent broken-bond models, we identify an anomalous thermodynamic inversion on…
The stability and properties of the monovacancy and the divacancy in single-walled carbon nanotubes (CNTs) are addressed by spin-density functional calculations. We study these defects in four nanotubes, the armchair (6,6) and (8,8) and the…