Insights into regularity of 2D 3d transition metal monocarbides formation

TL;DR

This study uses DFT and evolutionary algorithms to explore the stability and formation tendencies of 2D transition metal monocarbides, revealing a transition from 3D to 2D phases across the TM series.

Contribution

It generalizes the 2D family of 3d transition metal monocarbides and predicts their stable configurations and phase preferences.

Findings

2D phases tend to replace 3D rocksalt structures in the TM series.

Orthorhombic CoC and FeC are likely to form more readily than other 2D carbides.

A monotonic transition from 3D to 2D phases occurs across the TM series.

Abstract

Recently several theoretical predictions were made about 2D planar FeC, CoC, NiC, and CuC while their bulk phases still remain unknown. Here, we present generalization of 2D family of 3d transition metal monocarbides (TMC) by searching their stable configurations with DFT methods and evolutionary algorithm. It is found that in the TMC row (TM = Sc-Cu) a tendency of 3D rocksalt phase formation is monotonously interchanging by 2D phase appearance, namely planar orthorhombic TMC characterized by carbon dimers inside metal hexagons. Among them, orthorhombic CoC and FeC monocarbides would be likely formed rather than any other 2D metal carbide phase or metal/graphene interface.