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

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.

KEYWORDS:

• Single-layer SiO
• density functional theory
• point defects
• half-metallicity

Acknowledgments

We also acknowledge that the computing resources used in this study were provided by the TUBITAK (The Scientific and Technical Research Council of Turkey) ULAKBIM, High Performance and Grid Computing Centre (Tr-Grid e Infrastructure).

Disclosure statement

No potential conflict of interest was reported by the authors.

Additional information

Funding

This study is supported by The Scientific and Technological Research Council of Turkey under the Project No. 116F103.