Edge reconstruction of 2D-Xene (X = Si, Ge, Sn) zigzag nanoribbons

Yuqiang Gao*, Geert Brocks

*Corresponding author for this work

Research output: Contribution to journalArticleAcademicpeer-review

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Abstract

By performing first principles calculations, we investigate the edge reconstruction in free-standing 2D-Xene (X = Si, Ge, Sn) zigzag nanoribbons. Three different periodicities of edge reconstruction (2a,3a,4a) are found, in which the reconstruction with 3a periodicity has the lowest energy and shows non-magnetic ground state. The edge reconstruction can be understood by the reconfiguration of the dangling bond states and edge states at the zigzag edges. Due to the structural buckling, extra bonding states are formed between edge atoms and inner atoms, accompanied with charge transfer from the edge states to the dangling bond states. This results in one-third occupied dangling bond states and a Peierls-like structural reconstruction with 3a periodicity at the edge which opens a small band gap. With a tight binding model, the reconstruction of the electronic structures at the edges are revealed by the hopping integrals between different edge X-p orbitals.

Original languageEnglish
Article number115655
JournalPhysica E: Low-Dimensional Systems and Nanostructures
Volume148
Early online date14 Jan 2023
DOIs
Publication statusPublished - Apr 2023

Keywords

  • 2D-Xene
  • First principle calculations
  • Tight binding model
  • Zigzag edge reconstruction
  • 2023 OA procedure

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