Thermal stability of two-dimensional titanium carbides Tin+1Cn (MXenes) from classical molecular dynamics simulations

We report the classical molecular dynamics (MD) study of thermal stability of three two-dimensional (2D) titanium carbides Ti2C, Ti3C2, and Ti4C3 (MXenes). Thermal properties of 2D nanomaterials are of fundamental importance and raise particular interest due to their potential applications in nanoelectronics. To investigate the behavior of Tin+1Cn MXenes during heating, structural parameters such as Lindemann indexes, radial distribution functions, and atomistic configurations were calculated. The analysis of MD data allowed us to obtain approximate values of MXene degradation temperatures that are 1050, 1500, and 1700 K for Ti2C, Ti3C2, and Ti3C4 MXenes, respectively.