Back to Search
Start Over
Two-dimensional Ti2 C monolayer (MXene): surface functionalization, induced metal, semiconductor transition.
- Source :
-
Turkish Journal of Physics . 2019, Vol. 43 Issue 5, p531-539. 9p. - Publication Year :
- 2019
-
Abstract
- 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 Ti2 C 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 Ti2 C 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 µB 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 Ti2 C 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. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 13000101
- Volume :
- 43
- Issue :
- 5
- Database :
- Academic Search Index
- Journal :
- Turkish Journal of Physics
- Publication Type :
- Academic Journal
- Accession number :
- 139372446