Impact of oxygen defects on a ferromagnetic CrI₃ monolayer.

ABSTRACT: Natural oxygen defects play a vital role in the integrity, functional properties, and performance of well-known two-dimensional (2D) materials. The recently discovered chromium triiodide (CrI₃) monolayer is the first real 2D magnet. However, its interaction with oxygen remains an open fundamental question, an understanding of which is essential for further exploration of its application potentials. Employing the quantum first-principles calculation method, we investigated the influence of oxygen defects on the structural, electronic, and magnetic properties of the CrI₃ monolayer at the atomic level. We considered two oxygen-defective CrI₃ monolayers with either a single O-attached or single O-doped structure, comparing them with an un-defective pristine mon

SUBMITTER: Sainbileg B 

PROVIDER: S-EPMC9058019 | biostudies-literature | 2020 Nov

REPOSITORIES: biostudies-literature