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Ab initio study of structural and electronic properties of zigzag graphene nanoribbons on hexagonal boron nitride

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Results of the study of structural and electronic properties of the 8-ZGNR/h-BN(001) heterostructure by the pseudopotential method using plane waves within density functional theory are presented. Within one approximation the features of the spin state at the Fermi level are studied along with the role of the edge and substrate effects in the opening of the energy gap in the 8-ZGNR/h-BN(001) heterostructure in both ferromagnetic and antiferromagnetic orderings. The effect of a substrate made of hexagonal boron nitride was found for the first time. It consists in the opening of the energy gap in the π electron spectrum of the 8-ZGNR/h-BN(001) heterostructure for the ferromagnetic spin ordering. It is shown that the gap was 30 meV. Contributions of the edge effects of the graphene nanoribbon and the substrate to the energy gap formation are differentiated for the first time. It is found that in the 8-ZGNR/h-BN(001) heterostructure the dominant role in the opening of the energy gap at the Fermi level is played by the edge effects. However, when the nanoribbon width decreases, e.g., to six dimmers the substrate role in the gap opening increases and amounts to 45%. Local magnetic moments of carbon atoms are estimated. It is shown that small magnetic moments are induced on boron and nitrogen atoms at the interface.

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Authors and Affiliations

  1. Don State Technical University, Rostov-on-Don, Russia

    V. V. Ilyasov, V. Ch. Nguyen & I. V. Ershov

  2. Hanoi University of Science and Technology, Hanoi, Vietnam

    D. Ch. Nguyen

Authors
  1. V. V. Ilyasov
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  2. V. Ch. Nguyen
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  3. I. V. Ershov
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  4. D. Ch. Nguyen
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Correspondence to V. V. Ilyasov.

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Original Russian Text © 2014 V. V. Ilyasov, V. Ch. Nguyen, I. V. Ershov, D. Ch. Nguyen.

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Translated from Zhurnal Strukturnoi Khimii, Vol. 55, No. 2, pp. 209–219, March–April, 2014.

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Ilyasov, V.V., Nguyen, V.C., Ershov, I.V. et al. Ab initio study of structural and electronic properties of zigzag graphene nanoribbons on hexagonal boron nitride. J Struct Chem 55, 191–200 (2014). https://doi.org/10.1134/S0022476614020012

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  • DOI: https://doi.org/10.1134/S0022476614020012

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