VC and VMnC nanosheets with robust mechanical and thermal properties as promising materials for Li-ion batteries.

In this paper, vanadium carbides VC and bi-transition-metal carbides VMnC are predicted to be stable metallic nanosheets showing promising mechanical properties and their Young's moduli are 70.8 N m and 83.7 N m, respectively. Ab initio molecular dynamics results showed that both VC and VMnC can tolerate temperatures up to 1000 K showing favorable thermal properties. The excellent Li-ion specific energy storage capacity and low diffusion barrier also make them promising candidates as anode materials. In addition, nonmagnetic-ferromagnetic (-ferrimagnetic) transitions in VC and VMnC can be tuned easily by oxygen or fluorine passivation.