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.

Citation
Alattas, M., & Schwingenschlögl, U. (2019). Electronic States at the Zigzag Edges of Graphene Terraces. Physica Status Solidi (RRL) – Rapid Research Letters, 1900513. doi:10.1002/pssr.201900513

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.

Publisher
Wiley

Journal
physica status solidi (RRL) – Rapid Research Letters

DOI
10.1002/pssr.201900513

Additional Links
https://onlinelibrary.wiley.com/doi/abs/10.1002/pssr.201900513

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