Exfoliation of Ti$_2$C and Ti$_3$C$_2$ Mxenes from Bulk Phases of Titanium Carbide: A Theoretical Prediction

Abstract: MXenes, a new class of two dimensional materials with several novel properties, are usually prepared from their MAX phases by etching out the A element using strong chemical reagents. This results in passivation of the surfaces of MXene with different functional groups like O, -OH, -F, etc., which in many cases tend to degrade their properties. In this work, using first principle density functional theory based calculations, we propose a novel method to synthesize pristine Ti$_2$C and Ti$_3$C$_2$ MXenes from the bulk titanium carbides with corresponding stoichiometry. Based on the values of cleavage energy obtained from our calculations, we envisage that pristine Ti$_2$C and Ti$_3$C$_2$ MXenes can be prepared, using mechanical or sonification-assisted liquid-phase exfoliation techniques, from their bulk phases.