Phonon-mediated superconductivity in two-dimensional hydrogenated phosphorus carbide: HPC${}_3$

Abstract

In the recent years, three-dimensional (3D) high-temperature superconductors at ultrahigh pressure have been reported, typical examples are the polyhydrides H${}_3$S, LaH${}_{10}$, and YH${}_9$, etc. To find high-temperature superconductors in two-dimensional (2D) at atmosphere pressure is another research hotspot. Here, we investigated the possible superconductivity in a hydrogenated monolayer phosphorus carbide based on first-principles calculations. The results reveal that monolayer PC${}_3$ transforms from a semiconductor to a metal after hydrogenation. Interestingly, the C-$\pi$-bonding band contributes most to the states at the Fermi level. Based on the electron-phonon coupling mechanism, it is found that the electron-phonon coupling constant of HPC${}_3$ is 0.95, which mainly origins from the coupling of C-$\pi$ electrons with the in-plane vibration modes of C and H. The calculated critical temperature $T_c$ is 31.0 K, which is higher than most of the 2D superconductors. By further applying biaxial tensile strain of 3$\%$, the $T_c$ can be boosted to 57.3 K, exceeding the McMillan limit. Thus, hydrogenation and strain are effective ways for increasing the superconducting $T_c$ of 2D materials.

References in corpus (10)

• Control of graphene's properties by reversible hydrogenation
• Graphane: a two-dimensional hydrocarbon
• Superconductivity to 262 kelvin via catalyzed hydrogenation of yttrium at high pressures
• Evolution of multi-gap superconductivity in the atomically thin limit: Strain-enhanced three-gap superconductivity in monolayer MgB${}_2$
• Electron-doped phosphorene: A potential monolayer superconductor
• Superconductivity of monolayer Mo${}_2$C: the key role of functional groups
• Electron-phonon coupling and the Coexistence of Superconductivity and Charge-Density Wave in Monolayer NbSe2
• A First-principles Prediction of Two-Dimensional Superconductivity in Pristine B2C Single layer
• Prediction of above $20$ K superconductivity of blue phosphorus bilayer with metal intercalations
• Protective layer enhanced the stability and superconductivity of tailored antimonene bilayer

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• Superconductivity in Ca-intercalated bilayer graphene: C${}_2$CaC${}_2$
• Stability, electronic disruption, and anisotropic superconductivity of hydrogenated trilayer metal tetraborides (MB${}_4$H; M=Be, Mg, Ca, Al)
• Theoretical prediction of Structural Stability and Superconductivity in Janus Ti2CSH MXene