Related papers: Elasticity, Flexibility and Ideal Strength of Boro…
Indentation experiments on graphene membranes pre-stressed by hydrostatic pressure show an increase in effective elastic modulus from 300 N/m in non pressurized membranes to 700 N/m for pre-strains above 0.5 %. This pronounced dependence of…
Two-dimensional metals, such as graphene, have undergone extensive exploration, with graphene exhibiting a metallic response limited to the infrared spectral range. Overcoming the challenge of extending the electron mobility in…
The search of new superhard materials has received a strong impulse by industrial demands for low-cost alternatives to diamond and $c$-BN, such as metal borides. In this Letter we introduce a new family of superhard materials, "fused…
Building two-dimensional (2D) van der Waals (vdW) heterostructures and enhancing their properties through strain engineering unlocks new applications for their constituent materials. In this study, we present a comprehensive…
Experimental realization of two-dimensional boron sheets was reported very recently by Feng et. al. using molecular beam epitaxy on silver (111) surface. These boron sheets possess promising electronic and transport properties. We performed…
Graphene is known as the strongest 2D material in nature, yet we show that moderate charge doping of either electrons or holes can further enhance its ideal strength by up to ~17%, based on first principles calculations. This unusual…
We present an ab-initio investigation of effects of shear strain on band structure and electronic properties of 2D phosphorene. We carried out DFT calculations to determine the shear stress as a function of shear strain and found the…
Recently, two-dimensional boron sheets have attracted a lot of attentions owing to their structural polymorphs and outstanding properties. And, due to chemical complexity and electron deficiency of B atoms, the 2D boron sheets are easy…
Recently hybridized monolayers consisting of hexagonal boron nitride (h-BN) phases inside graphene layer have been synthesized and shown to be an effective way of opening band gap in graphene monolayers [1]. In this letter, we report an ab…
The ideal strength is the maximum stress a material can withstand, and it is an important intrinsic property for structural applications. Griffith strength limit ~E/9 is the best known upper bound of this property for a material loaded in…
The effect of external static charging on borophenes - 2D boron crystals - is investigated by using first principles calculations. The influence of the excess negative charge on the stability of the 2D structures is examined using a very…
Two-dimensional (2D) polyaniline sheet has been recently synthesized and showed that it is a semiconductor with indirect band gap. In this research, we examine electrical and mechanical properties of a fully hydrogenated 2D polyaniline…
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…
Sorbent materials, such as graphene-based systems coated with Cr, are being investigated as potential hydrogen storage materials. Graphene, a 2D material with a high surface-to-volume ratio, has been employed. A comparison is conducted…
The ideal strength of monolayer materials possessing semimetallic, semiconducting, and insulating ground states is computed using density functional theory. Here we show that, as in graphene, a soft mode occurs at the K-point in BN,…
Graphene is the extreme material for molecular sensory and hydrogen storage applications because of its two-dimensional geometry and unique structure-property relationship. In this Letter, hydrogenation of graphene is discussed in the…
A complex interplay between the crystal structure and electron behavior within borophene renders this material an intriguing 2D system with many of its electronic properties still undiscovered. Experimental insight into those properties is…
Engineering atomic-scale structures allows great manipulation of physical properties and chemical processes for advanced technology. We show that the B atoms deployed at the centers of honeycombs in boron sheets, borophene, behave as nearly…
The existence of a new two dimensional CN2 structure was predicted using ab-initio molecular dynamics (AIMD) and density-functional theory calculations. It consists tetragonal and hexagonal rings with C-N and N-N bonds arranged in a…
Recent experimental realizations of bilayer boron materials motivated us to study the structure and properties of $\alpha$-sheet-based bilayer borophenes with interlayer covalent bonds. As shown here, at least three stacking variations are…