Two-Dimensional Nanocrystals Produced by Exfoliation of Ti3AlC2

Typically two-dimensional (2D) free-standing crystals exhibit properties that differ from those of their three dimensional (3D) counterparts. Currently, however, there are relatively few such atomically layered solids. Arguably the most studied freestanding 2D material is graphene, which was produced by mechanical exfoliation into single-layers in 2004. Mechanical deformation of the MAX phases, which is mediated by basal dislocations and is quite anisotropic, can lead to partial delamination and formation of lamellas with thicknesses that range from tens to hundreds of nanometers. Density Functional Theory (DFT) calculations also predict that the electronic properties of the exfoliated layers are a function of surface termination. Theoretical calculations were performed using DFT using the plane-wave pseudopotential approach, with ultrasoft pseudopotentials and Perdew Burke Ernzerhof exchange Wu–Cohen correlation functional, as implemented in the CASTEP code in Material Studio software.