Tailoring Electronic and Magnetic Properties of Graphene by Phosphorus Doping

Author(s)
Rostislav Langer, Piotr Błoński, Christoph Hofer, Petr Lazar, Kimmo Mustonen, Jannik C. Meyer, Toma Susi, Michal Otyepka
Abstract

The electronic and magnetic properties of graphene can be modulated by doping it with other elements, especially those with a different number of valence electrons. In this article, we first provide a three-dimensional reconstruction of the atomic structure of a phosphorus substitution in graphene using aberration-corrected scanning transmission electron microscopy. Turning then to theoretical calculations based on the density functional theory (DFT), we show that doping phosphorus in various bonding configurations can induce magnetism in graphene. Our simulations reveal that the electronic and magnetic properties of P-doped (Gr-P) and/or phosphono-functionalized graphene (Gr-PO3H2) can be controlled by both the phosphorus concentration and configurations, ultimately leading to ferromagnetic (FM) and/or antiferromagnetic (AFM) features with the transition temperature up to room temperature. We also calculate core-level binding energies of variously bonded P to facilitate X-ray photoelectron spectroscopy-based identification of its chemical form present in P-doped graphene-based structures. These results may enable the design of graphene-based organic magnets with tailored properties for future magnetic or spintronic applications.

Organisation(s)
Physics of Nanostructured Materials
External organisation(s)
Eberhard Karls Universität Tübingen, Palacký University Olomouc (UP)
Journal
ACS Applied Materials and Interfaces
Volume
12
Pages
34074-34085
No. of pages
12
ISSN
1944-8244
Publication date
07-2020
Peer reviewed
Yes
Austrian Fields of Science 2012
103042 Electron microscopy, 103043 Computational physics, 210004 Nanomaterials, 103018 Materials physics
Keywords
ASJC Scopus subject areas
Materials Science(all)
Portal url
https://ucris.univie.ac.at/portal/en/publications/tailoring-electronic-and-magnetic-properties-of-graphene-by-phosphorus-doping(5b381e13-071c-4de8-a6cf-9518c291eb3d).html