Electronic States at the Zigzag Edges of Graphene Terraces

Maha H. Alattas; Udo Schwingenschlögl

doi:10.1002/pssr.201900513

Electronic States at the Zigzag Edges of Graphene Terraces

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Abstract

Density functional theory is used to study the electronic states at the zigzag edges of graphene terraces, considering bare edges and H, F, Cl, NH2 terminations. In contrast to the H and F terminations, periodic structural reconstructions are observed for the Cl and NH2 terminations due to interaction between the terminating atoms/groups. It is shown that the Cl termination of the edges leads to p-doping of the terraces, whereas NH2 termination results in n-doping.

Original language	English (US)
Pages (from-to)	1900513
Journal	Physica Status Solidi - Rapid Research Letters
Volume	13
Issue number	12
DOIs	https://doi.org/10.1002/pssr.201900513
State	Published - Jan 1 2019

Bibliographical note

KAUST Repository Item: Exported on 2020-10-01
Acknowledgements: Fruitful discussions with A. Oranskaia and H. Vovusha are gratefully acknowledged. The research reported in this publication was supported by funding from King Abdullah University of Science and Technology(KAUST). For computer time, this research used the resources of the Supercomputing Laboratory at KAUST.

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title = "Electronic States at the Zigzag Edges of Graphene Terraces",

abstract = "Density functional theory is used to study the electronic states at the zigzag edges of graphene terraces, considering bare edges and H, F, Cl, NH2 terminations. In contrast to the H and F terminations, periodic structural reconstructions are observed for the Cl and NH2 terminations due to interaction between the terminating atoms/groups. It is shown that the Cl termination of the edges leads to p-doping of the terraces, whereas NH2 termination results in n-doping.",

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AU - Schwingenschlögl, Udo

N1 - KAUST Repository Item: Exported on 2020-10-01 Acknowledgements: Fruitful discussions with A. Oranskaia and H. Vovusha are gratefully acknowledged. The research reported in this publication was supported by funding from King Abdullah University of Science and Technology(KAUST). For computer time, this research used the resources of the Supercomputing Laboratory at KAUST.

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N2 - Density functional theory is used to study the electronic states at the zigzag edges of graphene terraces, considering bare edges and H, F, Cl, NH2 terminations. In contrast to the H and F terminations, periodic structural reconstructions are observed for the Cl and NH2 terminations due to interaction between the terminating atoms/groups. It is shown that the Cl termination of the edges leads to p-doping of the terraces, whereas NH2 termination results in n-doping.

AB - Density functional theory is used to study the electronic states at the zigzag edges of graphene terraces, considering bare edges and H, F, Cl, NH2 terminations. In contrast to the H and F terminations, periodic structural reconstructions are observed for the Cl and NH2 terminations due to interaction between the terminating atoms/groups. It is shown that the Cl termination of the edges leads to p-doping of the terraces, whereas NH2 termination results in n-doping.

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Electronic States at the Zigzag Edges of Graphene Terraces

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