Energetics and Electronic Structure of Triangular Hexagonal Boron Nitride Nanoflakes

• OKADA, Susumu

• Maruyama, Mina

Abstract

We studied the energetics and electronic structures of hexagonal boron nitrogen (h-BN) nanoflakes with hydrogenated edges and triangular shapes with respect to the edge atom species. Our calculations clarified that the hydrogenated h-BN nanoflakes with a triangular shape prefer the N edges rather than B edges irrespective of the flake size. The electronic structure of hydrogenated h-BN nanoflakes depends on the edge atom species and their flake size. The energy gap between the lowest unoccupied (LU) and the highest occupied (HO) states of the nanoflakes with N edges is narrower than that of the nanoflakes with B edges and the band gap of h-BN. The nanoflakes possess peculiar non-bonding states around their HO and LU states for the N and B edges, respectively, which cause spin polarization under hole or electron doping, depending on the edge atom species.

Journal

• Scientific Reports

  Scientific Reports 8 16657-, 2018-11

  Nature Publishing Group

Keywords

• Multidisciplinary

Details

• CRID: 1050282677597951616
• NII Article ID: 120007128466
• DOI: 10.1038/s41598-018-34874-x
• ISSN: 20452322
• HANDLE: 2241/00154158
• Web Site: https://tsukuba.repo.nii.ac.jp/records/48685
• Web Site: https://www.nature.com/articles/s41598-018-34874-x.pdf
• Web Site: https://www.nature.com/articles/s41598-018-34874-x
• Text Lang: en
• Article Type: journal article
• Data Source:
  • IRDB
  • Crossref
  • CiNii Articles
  • KAKEN