Tailoring graphene magnetism by zigzag triangular holes: A first-principles thermodynamics study

Muhammad Ejaz Khan,S B Zhang,P Zhang,Yi-Yang Sun,Yong-Hyun Kim

doi:10.1063/1.4945400

Muhammad Ejaz Khan, S B Zhang + Show 3 more

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https://doi.org/10.1063/1.4945400

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Abstract

We discuss the thermodynamic stability and magnetic property of zigzag triangular holes (ZTHs) in graphene based on the results of first-principles density functional theory calculations. We find that ZTHs with hydrogen-passivated edges in mixed sp2/sp3 configurations (z211) could be readily available at experimental thermodynamic conditions, but ZTHs with 100% sp2 hydrogen-passivation (z1) could be limitedly available at high temperature and ultra-high vacuum conditions. Graphene magnetization near the ZTHs strongly depends on the type and the size of the triangles. While metallic z1 ZTHs exhibit characteristic edge magnetism due to the same-sublattice engineering, semiconducting z211 ZTHs do show characteristic corner magnetism when the size is small &lt;2 nm. Our findings could be useful for experimentally tailoring metal-free carbon magnetism by simply fabricating triangular holes in graphene.

Highlights

We discuss the thermodynamic stability and magnetic property of zigzag triangular holes (ZTHs) in graphene based on the results of first-principles density functional theory calculations
It has been reported that fully hydrogen (H) passivated zigzag edges of graphene nanoribbons (GNRs) show a characteristic p-electron carbon magnetism due to localized electronic states at the Fermi energy.[21,22]
We introduced an odd number of zigzag edges into graphene by creating zigzag triangular holes (ZTHs) with full hydrogen passivation of carbon dangling bonds

Summary

Introduction

We discuss the thermodynamic stability and magnetic property of zigzag triangular holes (ZTHs) in graphene based on the results of first-principles density functional theory calculations. We employed first-principles density-functional theory (DFT) calculations to systematically investigate the thermodynamic stability and magnetism of various H-passivated ZTHs in graphene.

Results

Conclusion