相关论文: Mechanical properties of boron phosphides
Phonon polaritons (PhPs) are long-lived electromagnetic modes that originate from the coupling of infrared photons with the bound ionic lattice of a polar crystal. Cubic-Boron nitride (cBN) is such a polar, semiconductor material, which due…
In this article, a detailed study of the recently synthesized MAX phase borides M2SB (M = Zr, Hf and Nb) has been performed via first principles technique. Investigation of mechanical hardness, elastic anisotropy, optical properties,…
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…
The binary metal borides provide a promising platform for searching unique materials with superconductivity and super-hardness under high pressure, owing to the distinctive bonding characters of boron. In this work, combined the…
Binary carbides demonstrate attractive set of physical properties that are suitable for numerous and diverse applications. In the present study, we have explored the structural properties, electronic structures, elastic constants, acoustic…
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…
Two dimensional materials are attracting new research for optoelectronics and spintronics due to their unique physical properties. A wide range of emerging spintronic devices are achieved from parent and doped two dimensional materials.…
The tribological performance of 2D materials makes them good candidates toward a reduction of friction at the macroscale. Superlubricity has been observed for graphene, MoS\textsubscript{2} and MXenes and hexagonal boron nitride (hBN) is…
We investigate theoretically the electronic structure of graphene and boron nitride (BN) lateral heterostructures, which were fabricated in recent experiments. The first-principles density functional calculation demonstrates that a huge…
New boron subnitride B50N2 has been synthesized by crystallization from the B-BN melt at 5 GPa, and its structure has been refined using Rietveld analysis. B50N2 crystallizes in the tetragonal space group P-4n2 with unit cell parameters a =…
The recent discovery of pure boron nanotubes raises questions about their detailed atomic structure. Previous simulations predicted tubular structures with smooth or puckered surfaces. Here, we present some novel results based on ab initio…
Phosphorene, a recently fabricated two dimensional puckered honeycomb structure of phosphorus, showed promising properties for applications of nano-electronics. In this work, we report our findings of chemical scissors effects on…
Using the semiempirical tight binding method as implemented in the xTB program, we characterized M\"obius boron-nitride and carbon-based nanobelts with different sizes and compared them with normal nanobelts. The calculated properties…
Crystal chemistry of M(BH4)n, where M is a 2nd-4th period element, is reviewed. It is shown that except certain cases, the BH4 group has a nearly ideal tetrahedral geometry. Corrections of the experimentally determined H-positions,…
Boron forms a wide variety of compounds with alkaline earth elements due to its unique bonding characteristics. Among these, binary compounds of Be and B display particularly rich structural diversity, attributed to the small atomic size of…
Noting the structural relationships between phases of carbon and boron carbide with phases of boron nitride and boron subnitride, we investigate their mutual solubilities using a combination of first principles total energies supplemented…
New ultra-hard rhombohedral B2N2 and BC2N - or hexagonal B6N6 and B3C6N3 - are derived from 3R graphite based on crystal chemistry rationale schematizing a mechanism for 2D => 3D transformation. Full unconstrained geometry optimizations…
We propose previously unknown allotropes of phosphorus carbide (PC) in the stable shape of an atomically thin layer. Different stable geometries, which result from the competition between sp2 bonding found in graphitic C and sp3 bonding…
The complex crystal chemistry of elemental boron has led to numerous proposed structures with distinctive motifs as well as contradictory findings. Herein, evolutionary structure searches performed at 100 GPa have uncovered a series of…
A few-layer black phosphorene has recently gained significant interest in the scientific community. In this paper, we consider several polymorphs of phosphorene nanoribbons (PNRs) and employ deformation potential theory within the effective…