Pressure-induced zigzag phosphorus chain and superconductivity in boron monophosphide

Abstract

We report on the prediction of the zinc-blende structure BP into a novel C2/m phase from 113 to 208 GPa which possesses zigzag phosphorus chain structure, followed by another P42/mnm structure above 208 GPa above using the particle-swarm search method. Strong electron-phonon coupling λ in compressed BP is found, in particular for C2/m phase with the zigzag phosphorus chain, which has the highest λ (0.56–0.61) value among them, leading to its high superconducting critical temperature Tc (9.4 K–11.5 K), which is comparable with the 4.5 K to 13 K value of black phosphorus phase I (orthorhombic, Cmca). This is the first system in the boron phosphides which shows superconductivity from the present theoretical calculations. Our results show that pressure-induced zigzag phosphorus chain in BP exhibit higher superconducting temperature TC, opening a new route to search and design new superconductor materials with zigzag phosphorus chains.

Applications of Phosphorene and Black Phosphorus in Energy Conversion and Storage Devices

“…Moreover, in a phosphorene ribbon, the edges terminated with zigzag or armchair configuration as well as functional groups have a different bandgap as compared to its microscale counterpart. The ease of bandgap tunability in phosphorene renders it a rich platform for novel physical phenomena such as the integral quantum hall effect, superconductivity, fermions, spintronics, and topological insulators …”

Anisotropic Janus SiP2 Monolayer as a Photocatalyst for Water Splitting

“…Other stoichiometries are incompatible with dynamical stability. SiP 2 exhibits out-of-plane asymmetry (Janus structure; Figure 1 a,b), consisting of a buckled honeycomb structure with alternating Si and P atoms, like silicene; 41 and zigzag P chains, like 3D boron monophosphide 42 and 2D AsP. 43 Since the P atoms in the zigzag chains are connected to Si atoms, each Si/P atom in the honeycomb structure is three-coordinated with P/Si atoms, and each P atom in the zigzag chains connects to one Si and two P atoms, giving rise to an sp 3 hybridization and satisfying the chemical octet rule for both the Si and P atoms.…”

Elastic, magnetic and electronic properties of iridium phosphide Ir2P

“…When compared with the bonds observed in metal nitrides and carbides, these P-P bonds are even stronger 25 . Moreover, a large number of transition-metal phosphides have been reported with varying compositions and crystal structures and rich physical properties such as catalytic functions, high hardness, thermoelectric effect, magnetism, and luminescence 25 26 27 28 29 30 31 32 .…”