Structural parameters and electronic properties of 2D carbon allotrope: Graphene with a kagome lattice structure

Sarikavak-Lisesivdin B., LİŞESİVDİN S. B., Ozbay E., Jelezko F.

CHEMICAL PHYSICS LETTERS, cilt.760, 2020 (SCI-Expanded) identifier identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 760
  • Basım Tarihi: 2020
  • Doi Numarası: 10.1016/j.cplett.2020.138006
  • Dergi Adı: CHEMICAL PHYSICS LETTERS
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Chimica, Compendex, INSPEC
  • Anahtar Kelimeler: Two-dimensional material, Carbon allotrope, Density functional theory, Kagome lattice, WATER DESALINATION, DETONATION, PLANAR
  • Gazi Üniversitesi Adresli: Evet

Özet

In this paper, the electronic properties of a carbon allotrope, graphene with a kagome lattice structure, are investigated. Spin-polarized density functional theory (DFT) calculations with Grimme dispersion corrections were done. Bond lengths, electronic band structure, and projected density of states were calculated. Electronic band structure calculations show kagome flat-band formation with higher d-orbital contributed bonding behavior than the pristine graphene structure. The structural parameters and electronic band results of this 2D carbon allotrope show wider possible usage in many applications from desalination membranes to possible high temperature superconductors.