Effect of point defects on electronic and magnetic properties of single-layer SiO

Ozdemir I., Arkin H., AKTÜRK E.

PHILOSOPHICAL MAGAZINE, vol.99, no.18, pp.2340-2353, 2019 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 99 Issue: 18
  • Publication Date: 2019
  • Doi Number: 10.1080/14786435.2019.1617905
  • Journal Name: PHILOSOPHICAL MAGAZINE
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.2340-2353
  • Keywords: Single-layer SiO, density functional theory, point defects, half-metallicity, TOTAL-ENERGY CALCULATIONS, ARSENIC-PHOSPHORUS, BLACK, SEMICONDUCTORS, MONOLAYER, ADATOMS
  • Ankara University Affiliated: Yes

Abstract

Based on spin-polarised density functional theory calculations, we investigated the effect of point defects on electronic and magnetic properties of the single-layer (SL) asymmetric washboard silicon oxide (aw-SiO). The SL-aw-SiO is a counterpart of black phosphorene, and a new candidate of two-dimensional material family. This structure is dynamically and thermally stable and is a nonmagnetic semiconductor with a direct band gap. We found that single vacancy and divacancy give rise to significant change in the electronic and magnetic properties of SL-aw-SiO. The band gap of aw-SiO can be tuned by the substitution of Si atom instead of O atom, the antisite defect, the O atom vacancy and two atom vacancies. In addition, impurity states due to the defects can occur in the band continua and hence the band gap of aw-SiO is reduced. Having an integer magnetic moment, SL-aw-SiO upon Si vacancy and by substitution of O atom instead of Si atom may display half-metallic features.