High superconducting transition temperature in bilayer blue phosphorus by metal intercalation

Abstract

The intrinsic properties of two-dimensional (2D) layered materials can be effectively tuned by controlling the intercalation species. Here, we have adopted first-principles and high-throughput calculations to study the 78 types of X-intercalated (X=Be, Mg, Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Y) bilayer blue phosphorus. Among them, ACaB, AScA′, and AYA′ stacking configurations exhibit very strong superconductivity with a reliable stability. The superconducting transition temperature Tc of ACaB is estimated to 30.11 K, and further improved to 33.83 K under a tensile strain of 1%. In addition, AScA′ and AYA′ possess a Tc of about 20.35 and 28.45 K, respectively. Remarkably, the superconductivity in X-intercalated bilayer blue phosphorus arises from the electron-phonon coupling (EPC) between the outermost electrons of the intercalated metals and the in-plane phonon modes of phosphorus. Furthermore, the EPC strength is directly proportional to the electronegativity difference between the intercalated metal and the phosphorus atom. In addition, the different stacking configurations also play an important role in the superconductivity of X-intercalated blue phosphorus. Our work sheds light on the exploration of high Tc superconductors in 2D semiconductors through intercalations.

Source-reported materials — not catalogue approval

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