Phonon-mediated superconductivity in two-dimensional hydrogenated phosphorus carbide: HPC3†
Ya-Ping Li,Liu Yang,Hao-Dong Liu,Na Jiao,Mei-Yan Ni,Ning Hao,Hong-Yan Lu
Physical Chemistry Chemical Physics Pub Date : 03/24/2022 00:00:00 , DOI:10.1039/D2CP00997H
Abstract

In recent years, three-dimensional (3D) high-temperature superconductors at ultrahigh pressure have been reported, typical examples are the polyhydrides H3S, LaH10, YH9, etc. To find high-temperature two-dimensional (2D) superconductors at atmospheric 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 PC3 transforms from a semiconductor to a metal after hydrogenation. Interestingly, the C-π-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 HPC3 is 0.95, which mainly originates from the coupling of C-π electrons with the in-plane vibration modes of C and H. The calculated critical temperature Tc is 31.0 K, which is higher than those in most 2D superconductors. By further applying a biaxial tensile strain of 3%, the Tc can be boosted to 57.3 K, exceeding the McMillan limit. Thus, hydrogenation and strain are effective ways for increasing the superconducting Tc of 2D materials.

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