Related papers: Mechanical responses of borophene sheets: A first-…
Using the density-functional-based tight-binding method we performed a systematic comparative study of stability, structural and electronic properties for 12 various types of graphene allotropes, which are likely candidates for engineering…
Fast-growing electronics industry and future energy storage needs have encouraged the design of rechargeable batteries with higher storage capacities, and longer life times. In this regard, two-dimensional (2D) materials, specifically boron…
In this work, we foresee the structure of a new class of borophenes with smaller 2D densities of atoms than those explored so far for 2D boron crystals. Boron atoms in the porous borophenes tend to be $5$-coordinated in contrast to commonly…
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…
Based on first-principles calculations, we resent a method to reveal the elastic properties of recently synthesized monolayer hydrocarbon, graphane. The in-plane stiffness and Poisson's ratio values are found to be smaller than those of…
We report a stoichiometric derivative of graphene with a fluorine atom attached to each carbon. Raman, optical, structural, micromechanical and transport studies show that the material is qualitatively different from the known…
Metallenes are atomically thin, nonlayered two-dimensional materials. While they have appealing properties, their isotropic metallic bonding makes their stabilization difficult and presents considerable challenges to their synthesis and…
The groundbreaking works in graphene and graphene nanoribbons (GNRs) over the past decade, and the recent discovery of borophene draw immediate attention to the underexplored borophene nanoribbons (BNRs). We herein report a density…
Graphene exhibits extraordinary electronic and mechanical properties, and extremely high thermal conductivity. Being a very stable atomically thick membrane that can be suspended between two leads, graphene provides a perfect test platform…
The discoveries of numerous exciting phenomena in twisted bilayer graphene (TBG) are stimulating significant investigations on moir\'e structures that possess a tunable moir\'e potential. Optical response can provide insights into the…
We report first principle calculations of electronic and mechanical properties of few-layer borophene with the inclusion of interlayer van der Waals (vdW) interaction. The anisotropic metallic behaviors are preserved from monolayer to…
As graphene became one of the most important materials today, there is a renewed interest on others similar structures. One example is silicene, the silicon analogue of graphene. It share some the remarkable graphene properties, such as the…
Graphene extraordinary strength, stiffness and lightness have generated great expectations towards its application in flexible electronics and as mechanical reinforcement agent. However, the presence of lattice defects, unavoidable in…
Two-dimensional (2D) Dirac cone materials exhibit linear energy dispersion at the Fermi level, where the effective masses of carriers are very close to zero and the Fermi velocity is ultrahigh, only 2 ~ 3 orders of magnitude lower than the…
We study the electronic transport properties of two-dimensional (2D) fully-hydrogenated borophene (namely, borophane), using the density functional theory and non-equilibrium Green's function approaches. Borophane shows a perfect electrical…
Two-dimensional boron (borophene) is featured by its structural polymorphs and distinct in-plane anisotropy, opening opportunities to achieve tailored electronic properties by intermixing different phases. Here, using scanning tunneling…
In this work, we present a comprehensive investigation of graphene's thermal conductivity using first-principles density functional perturbation theory calculations, with a focus on the phonon and lattice vibrational properties underlying…
An increasing number of theoretical calculations on few-layer materials have been reporting a non-zero sound velocity for all three acoustic phonon modes. In contrast with these reports, here we show that the lowest phonon dispersion branch…
We study the hydrogen storage properties of planar boron sheets and compare them to those of graphene. The binding of molecular hydrogen to the boron sheet (0.05 eV) is stronger than that to graphene. We find that dispersion of alkali metal…
Graphene is one of the stiffest known materials, with a Young's modulus of 1 TPa, making it an ideal candidate for use as a reinforcement in high-performance composites. However, being a one-atom thick crystalline material, graphene poses…