Related papers: Mechanical responses of borophene sheets: A first-…

We report a density-functional-theoretic study of the stability and electronic structure of two recently proposed borophene sheets with Pmmn symmetry and nonzero thickness. We then investigate nanoribbons (BNRs) derived from these…

Recently synthesized two-dimensional (2D) boron, borophene, exhibits a novel metallic behavior rooted in the s-p orbital hybridization, distinctively different from other 2D materials such as sulfides/selenides and semi-metallic graphene.…

Recent success in synthesizing two-dimensional borophene on silver substrate attracts strong interest in exploring its possible extraordinary physical properties. By using the density functional theory calculations, we show that borophene…

A computation methodology based on ab initio evolutionary algorithms and the spin-polarized density functional theory was developed to predict two-dimensional (2D) magnetic materials. Its application to a model system borophene reveals an…

In this work we report results of step-by-step modeling of the oxidation of free-standing boron monolayers of different types. Results of the calculations demonstrate that the process of the oxidation is always exothermic and lead toward…

Since two-dimensional boron sheet (borophene) synthesized on Ag substrates in 2015, research on borophene has grown fast in the fields of condensed matter physics, chemistry, material science, and nanotechnology. Due to the unique physical…

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…

Borophene is a two-dimensional material made out of boron atoms only. It exhibits polymorphism and different allotropes can be studied in terms of a rigid electronic structure, where only the occupation of the states change with the respect…

Hyperbolic materials are receiving significant attention due to their ability to support electromagnetic fields with arbitrarily high momenta and, hence, to achieve very strong light confinement. Here, based on first-principles calculations…

Superconductivity in two-dimensional compounds is widely concerned, not only due to its application in constructing nano-superconducting devices, but also for the general scientific interests. Very recently, borophene (two-dimensional boron…

Using density functional theory combined with a semi-empirical van der Waals dispersion correction, we have investigated the stability of lattice defects including boron vacancy, substitutional and interstitial X (X=H, C, B, N, O) and…

Two-dimensional (2D) materials as electrodes is believed to be the trend for future Li-ion and Na-ion batteries technologies. Here, by using first-principles methods, we predict that the recently reported borophene (2D born sheet) can serve…

Borophene has triggered a surge of interest due to its outstanding properties including mechanical flexibility, polymorphism, and opto-electrical anisotropy. Very recently, a novel semi-hydrogenated borophene, called $\alpha'$-4H, was…

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…

Recently fabricated two dimensional (2D) phosphorene crystal structures have demonstrated great potential in applications of electronics. Mechanical strain was demonstrated to be able to significantly modify the electronic properties of…

Graphene, one of the strongest materials ever discovered, triggered the exploration of many 2D materials in the last decade. However, the successful synthesis of a stable nanomaterial requires a rudimentary understanding of the relationship…

New crystal structures of fully hydrogenated borophene (borophane) have been predicted by first principles calculation. Comparing with the chair-like borophane (C-boropane) that has been reported in literature, we obtained four new…

Borophene, a monoatomic layer of boron atoms, stands out among two-dimensional (2D) materials, with its versatile properties of polymorphism, metallicity, plasmonics, superconductivity, tantalizing for physics exploration and…

Borophene stands out among elemental two-dimensional materials due to its extraordinary physical properties, including structural polymorphism, strong anisotropy, metallicity, and the potential for phonon-mediated superconductivity.…

Herein, we investigate the structural, electronic and mechanical properties of zigzag graphene nanoribbons upon the presence of stress applying Density Functional Theory within the GGA-PBE approximation. The uniaxial stress is applied along…