Two-dimensional Ti2C monolayer (MXene): Surface functionalization, induced metal, semiconductor transition
Turkish Journal of Physics, cilt.43, sa.5, ss.531-539, 2019 (Scopus, TRDizin)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 43 Sayı: 5
- Basım Tarihi: 2019
- Doi Numarası: 10.3906/fiz-1907-1
- Dergi Adı: Turkish Journal of Physics
- Derginin Tarandığı İndeksler: Scopus, TR DİZİN (ULAKBİM)
- Sayfa Sayıları: ss.531-539
- Anahtar Kelimeler: 2D materials, density functional theory, MXenes, Ti2C, electronic and magnetic properties, surface functionalization
- Kırklareli Üniversitesi Adresli: Evet
Özet
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 Ti 2 C and fully surface terminated Ti 2 CT 2 (T = -F, = O, -OH) are calculated using a set of first principles calculations. The ground state structures of Ti 2 CT 2 are computed in two and four different configurations for both H and T phases, respectively. We demonstrate that while H phase of Ti 2 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 Ti 2 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.