Metallic and Magnetic 2D Materials Containing Planar Tetracoordinated C and N

Abstract

The top monolayers of surface carbides and nitrides of Co and Ni are predicted to yield new stable 2D materials upon exfoliation. These 2D phases are p4g clock reconstructed, and contain planar tetracoordinated C or N. The stability of these flat carbides and nitrides is high, and ab initio molecular dynamics at a simulation temperature of 1800 K suggest that the materials are thermally stable at elevated temperatures. The materials owe their stability to local triple aromaticity (π, σ-radial, and σ-peripheral) associated with binding of the main group element to the metal. All predicted 2D phases are conductors, and the two alloys of Co are also ferromagnetic, a property especially rare among 2D materials. The preparation of 2D carbides and nitrides is envisioned to be done through surface deposition and peeling, possibly on a metal with a larger lattice constant for reduced affinity.