Two-dimensional Ti2C monolayer (MXene): surface functionalization, induced metal, semiconductor transition

Authors : Berna AKGENC

Pages : 531-539

View : 23 | Download : 8

Publication Date : 0000-00-00

Article Type : Research Paper

Abstract :Recently, two-dimensional insert ignore into journalissuearticles values(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 insert ignore into journalissuearticles values(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.
Keywords : 2D materials, density functional theory, MXenes, Ti2C, electronic and magnetic properties, surface functionalization