New crystal structure prediction of fully hydrogenated borophene by first principles calculations

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 two-dimensional metals to achieve plasmonic behaviors in the visible range necessitates innovative synthesis procedures. In this study, we showcase the successful realization of the phase of \c{hi}_3 borophene on diverse substrates using aluminum-based...

The freshly synthesized two-dimensional biphenylene carbon network composed of a hexagon, a square and an octagonal configuration is a fascinating structure that attracts attention. In this work, the first principles calculations have been used to explore the similar biphenylene network of boron-carbon-nitrogen. There are six possible phases of borocarbonitrides which are isoelectronic to biphenylene carbon networks with a stoichiometric ratio of 1:1:1 for borons, C, and N at...

From first-principles density functional calculations, we study the structural and electronic properties of a stable hydrogenated BN sheet, having formula unit BHNH. In the optimized BHNH structure, the H atoms stabilize on the B and N sites, alternating themselves on both sides of the BN-plane in specific periodic manner, giving rise to different BHNH conformers, viz. chair, boat and stirrup. The chair and boat conformers resemble in structure to those of graphane (CH). We p...

Charge transfer from a metal substrate stabilizes honeycomb borophene, whose electron deficit would otherwise spoil the hexagonal order of a $\pi$-bonded 2D atomic network. However, the coupling between the substrate and the boron overlayer may result in the formation of strong chemical bonds that would compromise the electronic properties of the overlayer. In this paper we present a theoretical study, based on state-of-the-art density-functional and genetic-optimization tech...

Boron synthesis, in theory: Although two-dimensional boron sheets have attracted considerable interest because of their theoretically predicted properties, synthesis of such sheets remains a challenge. The feasibility of different synthetic methods for two-dimensional boron sheets was assessed using first-principles calculations, possibly paving the way towards its application in nanoelectronics.

Borophene, the boron atom analogue to graphene, being atomic thick have been just recently experimentally fabricated. In this work, we employ first-principles density functional theory calculations to investigate the interaction of Ca, Mg, Na or Li atoms with single-layer and free-standing borophene. We first identified the most stable binding sites and their corresponding binding energies as well and then we gradually increased the ions concentration. Our calculations predic...

In 2015, a new two dimensional (2D) carbon allotrope, called phagraphene, was theoretically proposed. Based on this structure, we propose here a new boron nitride structure called phaBN. It is composed by three types of rings: pentagons, hexagons and heptagons. We investigate the electronic, optical, vibrational and thermodynamic properties of phaBN using first-principles calculations in a density functional theory (DFT) framework. Our calculations revealed that the phaBN has...

We study the effect of electron doping on the bonding character and stability of two-dimensional (2D) structures of elemental boron, called borophene, which is known to form many stable allotropes. Our {\em ab initio} calculations for the neutral system reveal previously unknown stable 2D $\epsilon$-B and $\omega$-B structures. We find that the chemical bonding characteristic in this and other boron structures is strongly affected by extra charge. Beyond a critical degree of ...

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 investigated structures with hexagonal holes for which the number of nearest neighbors of each atom varies from $3$ to $6$. High metallic character is the usual feature of borophenes, however, we have also identified a semimetallic borophe...

We predict a new three-dimensional (3D) boron allotrope based on systematic first-principles electronic structure calculations. This allotrope can be derived by substituting each carbon atom in a hexagonal diamond lattice with a B$_{4}$ tetrahedron and possesses the same space group $P6_{3}/mmc$ as hexagonal diamond, hence it is termed as H-boron. We show that H-boron has good stability and excellent mechanical property. Remarkably, we find that H-boron is a topological metal...