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Two-Dimensional Ti2c Monolayer (Mxene): Surface Functionalization, Inducedmetal, Semiconductor Transition, Berna Akgenc

Turkish Journal of Physics

Recently, two-dimensional (2D) transition metal carbides and nitrides known as MXenes, have gained a lot of attention because of their tunable electronic and magnetic properties depending on surface functionalization. In the present work, the structural, electronic, and magnetic properties of both T and H phases of bare Ti2C and fully surface terminated Ti2 CT2 (T = -F, = O, -OH) are calculated using a set of first principles calculations. The ground state structures of Ti2 CT2 are computed in two and four different configurations for both H and T phases, respectively. We demonstrate that while H phase of Ti2C exhibits …