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Transition metal carbides/nitrides (MXenes) are a newly developing class oftwo-dimensional (2D) materials with technically robust properties that can befinely tuned by planar surface functionalization. Herein, the critical role ofoxygen (O-) functionalization on the tensile mechanical characteristics ofthinnest 2D Ti2C MXene is explored by molecular dynamic (MD) simulation withfirst-principle based ReaxFF forcefield. It is demonstrated that Ti2C sheetshows unique tensile mechanical behaviors that pronouncedly vary with thecontent of O-functionalization and stretching direction. Upon both loadingdirections, there is an apparent crossover in the Young's modulus, failurestrength and failure strain. Intriguingly, under armchair directional load, astructural transition of 1T to 1T' phase occurs in the Ti2C region, which hasbeen observed in many transition metal dichalcogenides. Upon zigzag directionalstraining, however, two distinct structural transformations take place inpristine and fully O-functionalized Ti2C sheets, respectively. As the load isremoved, those three structural transformations are reversible, and they arecritically understood by analysis of the bond configurations. The studyprovides important insights into mechanical behaviors and structuraltransformations of functionalized MXenes.

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