Exfoliation of TiC and TiC Mxenes from Bulk Phases of Titanium Carbide: A Theoretical Prediction
arXiv:1904.13159 · doi:10.1016/j.ssc.2019.113657
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 TiC and TiC MXenes from the bulk titanium carbides with corresponding stoichiometry. Based on the values of cleavage energy obtained from our calculations, we envisage that pristine TiC and TiC MXenes can be prepared, using mechanical or sonification-assisted liquid-phase exfoliation techniques, from their bulk phases.
References in corpus (6)
- Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
- Advanced capabilities for materials modelling with Quantum ESPRESSO
- Thermal Contraction and Disordering of the Al(110) Surface
- Hybrid Density Functional Study of Structural and Electronic Properties of Functionalized \ce{Ti_{n+1}X_n} (X= C, N) monolayers
- GeP3: A small indirect band gap 2D crystal with high carrier mobility and strong interlayer quantum confinement
- Water splits to degrade two-dimensional group-IV monochalcogenides in nanoseconds