Phonon-mediated superconductivity in two-dimensional hydrogenated phosphorus carbide: HPC₃

Area of Science:

• Materials Science
• Condensed Matter Physics
• Solid State Chemistry

Background:

• Recent discoveries focus on 3D high-temperature superconductors under extreme pressure.
• The search for high-temperature 2D superconductors at ambient pressure is a significant research area.

Purpose of the Study:

• Investigate superconductivity in hydrogenated monolayer phosphorus carbide (PC3).
• Explore the potential of 2D materials for high-temperature superconductivity at atmospheric pressure.

Main Methods:

• First-principles calculations were employed.
• Analysis of electron-phonon coupling mechanism.
• Investigated the impact of biaxial tensile strain.

Main Results:

• Hydrogenation induced a semiconductor-to-metal transition in monolayer PC3.
• C-π-bonding bands significantly contributed to Fermi level states.
• Calculated electron-phonon coupling constant (0.95) and critical temperature (31.0 K).
• A 3% biaxial tensile strain increased critical temperature to 57.3 K, surpassing the McMillan limit.

Conclusions:

• Hydrogenation and strain are effective strategies to enhance superconductivity in 2D materials.
• Hydrogenated PC3 exhibits promising high-temperature superconductivity at ambient pressure.
• The findings offer a new pathway for designing advanced superconducting materials.