Doped Sc2C(OH)(2) MXene: new type s-pd band inversion topological insulator

Balci E., Akkus U. O., Berber S.

JOURNAL OF PHYSICS-CONDENSED MATTER, cilt.30, sa.15, 2018 (SCI-Expanded) identifier identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 30 Sayı: 15
  • Basım Tarihi: 2018
  • Doi Numarası: 10.1088/1361-648x/aab41e
  • Dergi Adı: JOURNAL OF PHYSICS-CONDENSED MATTER
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED)
  • Anahtar Kelimeler: MXene, topological insulators, 2D materials, DFT, ELECTRONIC-PROPERTIES, MAGNETIC-PROPERTIES, TRANSITION, PSEUDOPOTENTIALS, MONOLAYER, PHASE, ORDER
  • Gazi Üniversitesi Adresli: Hayır

Özet

The electronic structures of Si and Ge substitutionally doped Sc2C(OH)(2) MXene monolayers are investigated in density functional theory. The doped systems exhibit band inversion, and are found to be topological invariants in Z(2) theory. The inclusion of spin orbit coupling results in band gap openings. Our results point out that the Si and Ge doped Sc2C(OH)(2) MXene monolayers are topological insulators. The band inversion is observed to have a new mechanism that involves s and pd states.