Hydrogenation induced high-temperature superconductivity in two-dimensional WC.

The discovery of highly crystalline two-dimensional (2D) superconductors provides a new alluring branch for exploring the fundamental significances. Based on first-principles calculations, we predict a new kind of 2D stable material WC, which is a semimetal but not a superconductor because of the weak electron-phonon coupling (EPC) strength. After hydrogenation, WCH possesses the intrinsic metallic properties with a large density of states (DOS) at the Fermi energy ().

Superconductivity of monolayer functionalized biphenylene with Dirac cones.

Monolayer biphenylene is a new two-dimensional (2D) carbon allotrope, which has been experimentally synthesized and theoretically predicted to show superconductivity. In this work, we investigate functionalized biphenylene with the adsorption of Li. The superconducting critical temperature () can be pushed from 0.

Phonon-mediated superconductivity in two-dimensional hydrogenated phosphorus carbide: HPC.

In recent years, three-dimensional (3D) high-temperature superconductors at ultrahigh pressure have been reported, typical examples are the polyhydrides HS, LaH, YH, 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 PC transforms from a semiconductor to a metal after hydrogenation.

The diffusion of hydrogen monomers on hole-doped graphitic lattices: over-barrier transition and quantum tunneling.

The diffusion of hydrogen and deuterium monomers on hole-doped graphene (a planar graphitic lattice), the outside wall and the inside wall of hole-doped (6, 0) single-walled carbon nanotubes (a curved graphitic lattice) was investigated using density functional theory and density functional perturbation theory. The jump frequencies for the over-barrier transition and phonon-assisted quantum tunneling were calculated by transition state theory and small-polaron theory, respectively. The effects of the local curvature of the surface and the hole doping on the thermodynamic and kinetic properties of a hydrogen monomer on these graphitic lattices are discussed.

Modulation of the thermodynamic, kinetic, and magnetic properties of the hydrogen monomer on graphene by charge doping.

The thermodynamic, kinetic, and magnetic properties of the hydrogen monomer on doped graphene layers were studied by ab initio simulations. Electron doping heightens the diffusion potential barrier, while hole doping lowers it. However, both kinds of dopings heighten the desorption potential barrier.