Stability and electronic properties of the graphene-supported FeO nanostructures including clusters and monolayer

Amreen Bano, Lokanath Patra, Ravindra Pandey

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Abstract

Integration of graphene with subnano clusters or monolayer of FeO can facilitate the formation of nanostructures with applications in magnetic storage or health-related areas. In this paper, first-principles calculations are performed to investigate the stability and electronic properties of such supported nanostructures. The results show that a noticeable hybridization occurs between Fe and C atoms at the interface that provide stability to both the clusters and monolayer on graphene. The substrate-induced changes in the electronic properties of the (FeO)n clusters are small since the clusters appeared to be weakly adsorbed on the surface. However, this is not the case with FeO(111) monolayer for which a buckled configuration is predicted to be energetically preferred on graphene. Subsequently, graphene-supported FeO(111) monolayer exhibits half-metallicity with ferrimagnetic alignment of the magnetic moments in the lattice with finite total magnetic moment. The interface bonding, therefore, appears to define the characteristics of graphene-supported FeO(111) monolayer, though it makes small but noticeable changes in the graphene-supported (FeO)n clusters.

Original languageEnglish
Article number150976
JournalApplied Surface Science
Volume569
DOIs
StatePublished - 15 Dec 2021
Externally publishedYes

Bibliographical note

Publisher Copyright:
© 2021

Funding

Helpful discussions with Dr. Ashok Kumar and Geeta Sachdeva are acknowledged. A.B. would like to thank the Department of Science and Technology (DST), New Delhi, India , and Physics Department, Michigan Technological University for providing financial support for the project.

FundersFunder number
Physics Department
Michigan Technological University
Department of Science and Technology, Ministry of Science and Technology, India

    Keywords

    • 2D heterostructure
    • Density functional theory
    • FeO clusters
    • FeO monolayer
    • Graphene

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