Speaker
Description
Transition-metal carbides/nitrides (MXenes) and their alloys, the largest family of two-dimensional materials, are gaining a lot of attention in the material research community due to their high potential in many applications, e.g., batteries, supercapacitors, electromagnetic and interference shielding. In this work, we investigated the thermodynamic stability of ((Ti$_{1-x}$V$_x$)$_{1/3}$Mo$_{2/3}$)$_3$C$_2$ MXenes (TVMCs), using the first-principles calculation based on density functional theory and cluster-expansion formalism. Our results suggest that Mo atoms prefer to substitute in the outer metal layers of TVMCs, and such occupying behavior is a crucial factor that determines the thermodynamic stability of TVMCs. On the other hand, Ti and V atoms residing in the inner metal layer of them are predicted to weakly interact with each other and their atomic configuration has a minimal impact on the stability of TVMCs. The transition temperatures between configurational order and disorder phase whose Ti, V, and Mo atoms reside in TVMCs have been predicted, and the possible existence of configurationally disordered TVMCs has also been discussed.
