Influence of vacancies on the stability and mechanical properties of V2AlC: Guidelines for etching MAX phases via ab initio calculations

Abstract

This study focuses on the ideal etching of defective MAX phases in a mechanical exfoliation process to produce vanadium-based MXenes. Two-dimensional MXenes exhibit high structural stability and excellent electrical conductivity, and can be applied as electrode materials. Mechanical exfoliation can be facilitated by modifying the vacancy in the V2AlC MAX phase, which makes etching challenging. We report the effects of M (vanadium), A (aluminum), and X (carbon) vacancies on the mechanical behavior of V2AlC via ab initio calculations. To this end, the anisotropic mechanical properties and strain-stress curves were calculated for MAX phases with different vacancies (x = 0.08, which corresponds to 8.33 at.%). The presence of vanadium vacancies significantly deteriorated the structural and mechanical properties compared to those of aluminum and carbon vacancies. Thus, it was confirmed that vanadium vacancies had a significant effect on the mechanical exfoliation of the MAX phases. These findings provide further insights into the design of MXenes.