VC2 and V1/2Mn1/2C2 nanosheets with robust mechanical and thermal properties as promising materials for Li-ion batteries

Abstract

In this paper, vanadium carbides VC₂ and bi-transition-metal carbides V_1/2Mn_1/2C₂ are predicted to be stable metallic nanosheets showing promising mechanical properties and their Young's moduli are 70.8 N m⁻¹ and 83.7 N m⁻¹, respectively. Ab initio molecular dynamics results showed that both VC₂ and V_1/2Mn_1/2C₂ 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 VC₂ and V_1/2Mn_1/2C₂ can be tuned easily by oxygen or fluorine passivation.