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Oxygen Functionalization-induced Crossover in the Tensile Properties of thinnest 2D Ti2C MXene

Transition metal carbides/nitrides (MXenes) are a newly developing class of two-dimensional (2D) materials with technically robust properties that can be finely tuned by planar surface functionalization. Herein, the critical role of oxygen (O-) functionalization on the tensile mechanical characteristics of thinnest 2D Ti2C MXene is explored by molecular dynamic (MD) simulation with first-principle based ReaxFF forcefield. It is demonstrated that Ti2C sheet shows unique tensile mechanical behaviors that pronouncedly vary with the content of O-functionalization and stretching direction. Upon both loading directions, there is an apparent crossover in the Young's modulus, failure strength and failure strain. Intriguingly, under armchair directional load, a structural transition of 1T to 1T' phase occurs in the Ti2C region, which has been observed in many transition metal dichalcogenides. Upon zigzag directional straining, however, two distinct structural transformations take place in pristine and fully O-functionalized Ti2C sheets, respectively. As the load is removed, those three structural transformations are reversible, and they are critically understood by analysis of the bond configurations. The study provides important insights into mechanical behaviors and structural transformations of functionalized MXenes.