Tunable electronic and magnetic properties of graphene/carbon-nitride van der Waals heterostructures

Publikation: Beitrag in Fachzeitschrift › Artikel › Forschung › Peer-Review

Autoren

  • A. Bafekry
  • B. Akgenc
  • S. Farjami Shayesteh
  • B. Mortazavi

Organisationseinheiten

Externe Organisationen

  • Guilan University
  • Universiteit Antwerpen (UAntwerpen)
  • Kirklareli University
Forschungs-netzwerk anzeigen

Details

OriginalspracheEnglisch
Aufsatznummer144450
FachzeitschriftApplied surface science
Jahrgang505
Frühes Online-Datum18 Nov. 2019
PublikationsstatusVeröffentlicht - 1 März 2020

Abstract

In this paper, we explore the electronic properties of C3N, C3N4 and C4N3 and graphene (Gr) van der Waals heterostructures by conducting extensive first-principles calculations. The acquired results show that these heterostructures can show diverse electronic properties, such as the metal (Gr on C3N), semiconductor with narrow band gap (Gr on C3N4) and ferromagnetic-metal (Gr on C4N3). We furthermore explored the effect of vacancies, atom substitution, topological, antisite and Stone-Wales defects on the structural and electronic properties of considered heterostructures. Our results show that the vacancy defects introduce localized states near the Fermi level and create a local magnetic moment. The Gr/C3N heterostructures with the single and double vacancy defects exhibit a ferromagnetic-metal, while Stone-Wales defects show an indirect semiconductor with the band gap of 0.2 eV. The effects of adsorption and insertion of O, C, Be, Cr, Fe and Co atoms on the electronic properties of Gr/C3N have been also elaborately studied. Our results highlight that the electronic and magnetic properties of garphene/carbon-nitride lateral heterostructures can be effectively modified by point defects and impurities.

ASJC Scopus Sachgebiete

Zitieren

Tunable electronic and magnetic properties of graphene/carbon-nitride van der Waals heterostructures. / Bafekry, A.; Akgenc, B.; Shayesteh, S. Farjami et al.
in: Applied surface science, Jahrgang 505, 144450, 01.03.2020.

Publikation: Beitrag in Fachzeitschrift › Artikel › Forschung › Peer-Review

Bafekry A, Akgenc B, Shayesteh SF, Mortazavi B. Tunable electronic and magnetic properties of graphene/carbon-nitride van der Waals heterostructures. Applied surface science. 2020 Mär 1;505:144450. Epub 2019 Nov 18. doi: 10.1016/j.apsusc.2019.144450
Bafekry, A. ; Akgenc, B. ; Shayesteh, S. Farjami et al. / Tunable electronic and magnetic properties of graphene/carbon-nitride van der Waals heterostructures. in: Applied surface science. 2020 ; Jahrgang 505.
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abstract = "In this paper, we explore the electronic properties of C3N, C3N4 and C4N3 and graphene (Gr) van der Waals heterostructures by conducting extensive first-principles calculations. The acquired results show that these heterostructures can show diverse electronic properties, such as the metal (Gr on C3N), semiconductor with narrow band gap (Gr on C3N4) and ferromagnetic-metal (Gr on C4N3). We furthermore explored the effect of vacancies, atom substitution, topological, antisite and Stone-Wales defects on the structural and electronic properties of considered heterostructures. Our results show that the vacancy defects introduce localized states near the Fermi level and create a local magnetic moment. The Gr/C3N heterostructures with the single and double vacancy defects exhibit a ferromagnetic-metal, while Stone-Wales defects show an indirect semiconductor with the band gap of 0.2 eV. The effects of adsorption and insertion of O, C, Be, Cr, Fe and Co atoms on the electronic properties of Gr/C3N have been also elaborately studied. Our results highlight that the electronic and magnetic properties of garphene/carbon-nitride lateral heterostructures can be effectively modified by point defects and impurities.",
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T1 - Tunable electronic and magnetic properties of graphene/carbon-nitride van der Waals heterostructures

AU - Bafekry, A.

AU - Akgenc, B.

AU - Shayesteh, S. Farjami

AU - Mortazavi, B.

N1 - Funding Information: We thankful of Taisuke Ozaki and her team for OpenMX code.

PY - 2020/3/1

Y1 - 2020/3/1

N2 - In this paper, we explore the electronic properties of C3N, C3N4 and C4N3 and graphene (Gr) van der Waals heterostructures by conducting extensive first-principles calculations. The acquired results show that these heterostructures can show diverse electronic properties, such as the metal (Gr on C3N), semiconductor with narrow band gap (Gr on C3N4) and ferromagnetic-metal (Gr on C4N3). We furthermore explored the effect of vacancies, atom substitution, topological, antisite and Stone-Wales defects on the structural and electronic properties of considered heterostructures. Our results show that the vacancy defects introduce localized states near the Fermi level and create a local magnetic moment. The Gr/C3N heterostructures with the single and double vacancy defects exhibit a ferromagnetic-metal, while Stone-Wales defects show an indirect semiconductor with the band gap of 0.2 eV. The effects of adsorption and insertion of O, C, Be, Cr, Fe and Co atoms on the electronic properties of Gr/C3N have been also elaborately studied. Our results highlight that the electronic and magnetic properties of garphene/carbon-nitride lateral heterostructures can be effectively modified by point defects and impurities.

AB - In this paper, we explore the electronic properties of C3N, C3N4 and C4N3 and graphene (Gr) van der Waals heterostructures by conducting extensive first-principles calculations. The acquired results show that these heterostructures can show diverse electronic properties, such as the metal (Gr on C3N), semiconductor with narrow band gap (Gr on C3N4) and ferromagnetic-metal (Gr on C4N3). We furthermore explored the effect of vacancies, atom substitution, topological, antisite and Stone-Wales defects on the structural and electronic properties of considered heterostructures. Our results show that the vacancy defects introduce localized states near the Fermi level and create a local magnetic moment. The Gr/C3N heterostructures with the single and double vacancy defects exhibit a ferromagnetic-metal, while Stone-Wales defects show an indirect semiconductor with the band gap of 0.2 eV. The effects of adsorption and insertion of O, C, Be, Cr, Fe and Co atoms on the electronic properties of Gr/C3N have been also elaborately studied. Our results highlight that the electronic and magnetic properties of garphene/carbon-nitride lateral heterostructures can be effectively modified by point defects and impurities.

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KW - Density functional theory

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