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.
Highlights
We report on the prediction of the zinc-blende structure boron phosphide (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 l in compressed BP is found, in particular for C2/m phase with the zigzag phosphorus chain, which has the highest l (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
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
Summary
Pressure-induced zigzag phosphorus chain and superconductivity in boron monophosphide. Strong electron-phonon coupling l in compressed BP is found, in particular for C2/m phase with the zigzag phosphorus chain, which has the highest l (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. Obtained novel phases, confirming that F-43m is semiconductor, and discovering two high-pressure superconducting phases C2/m and P42/mnm
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