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 half-metallic behavior with magnetic moments of 2 μB per formula unit, it displays metallic behavior with magnetic moments of 1.27 μB , 0.25 ?B per formula unit, and semiconductor behavior with 0.35 eV band gap in -F, -OH, and =O surface functionalization, respectively. We also show that while T phase of Ti2C exhibits metallic behavior with magnetic moment of 1.89 μB per formula unit, it stays in metallic nonmagnetic behavior in both -F and -OH. Meanwhile, it displays semiconductor behavior with 0.25 eV band gap in -O surface functionalization. We expect that our results can advance the future applications of MXenes from energy storage to spintronic.


2D materials, density functional theory, MXenes, Ti2C, electronic and magnetic properties, surface functionalization

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