Pressure-induced zigzag phosphorus chain and superconductivity in boron monophosphide

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 P4(2)/mnm structure above 208 GPa above using the particle-swarm search method. Strong electron-phonon coupling lambda in compressed BP is found, in particular for C2/m phase with the zigzag phosphorus chain, which has the highest lambda (0.56-0.61) value among them, leading to its high superconducting critical temperature T-c (9.4 K-11.5 K), which is comparable with the 4.5 Kto 13 Kvalue 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 T-C, opening a new route to search and design new superconductor materials with zigzag phosphorus chains