Eur. Phys. J. Plus (2022) 137: 820
https://doi.org/10.1140/epjp/s13360-022-03046-2

Regular Article

Electronic, magnetic, and optical properties of graphene oxide nanosheets doped with Au atoms: a density functional theory study

Department of Physics, CSET, University of South Africa, Private Bag X6, Florida, 1710, Florida Science Campus, Christiaan de Wet and Pioneer Avenue, Florida Park, Johannesburg, South Africa

^a efedave26@gmail.com

Received: 8 March 2022
Accepted: 7 July 2022
Published online: 16 July 2022

Abstract

Graphene oxide (GO) is a derivative of graphene which has been widely explored for various applications, especially when functionalized with metals or semiconductors. In the current study, first-principles density functional theory was used to explore the electronic, magnetic, and optical properties of graphene oxide nanosheets doped with Au atoms. An initial increase in the induced magnetic moment was observed at low dopant concentration ($1\mathrm{Au}\to 2\mathrm{\mu }\mathrm{B}),$ but the Au:GO composite becomes nonmagnetic with increased dopant concentration $(4\mathrm{Au}\to 0\mathrm{\mu }\mathrm{B})$. The electron density difference analysis indicates a depletion of electrons from carbon atoms while an analysis of density of states shows strong hybridization between the Au-5p, 5d, O-2p, and C-2p orbitals, which explains the observed magnetism. Further, damping of the absorption spectra was observed with a shift in π → π* and π + σ transitions at high Au doping concentration. The optical damping and decrease in magnetic properties of GO at high Au doping levels can be harvested for demagnetization and magnetic shielding applications.