Details
| Original language | English |
|---|---|
| Article number | 144450 |
| Journal | Applied surface science |
| Volume | 505 |
| Early online date | 18 Nov 2019 |
| Publication status | Published - 1 Mar 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.
Keywords
- Atom impurity, Defect, Density functional theory, Electronic properties, Graphene-based heterostructures
ASJC Scopus subject areas
- Chemistry(all)
- General Chemistry
- Physics and Astronomy(all)
- Condensed Matter Physics
- Physics and Astronomy(all)
- General Physics and Astronomy
- Physics and Astronomy(all)
- Surfaces and Interfaces
- Materials Science(all)
- Surfaces, Coatings and Films
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In: Applied surface science, Vol. 505, 144450, 01.03.2020.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
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.
KW - Atom impurity
KW - Defect
KW - Density functional theory
KW - Electronic properties
KW - Graphene-based heterostructures
UR - http://www.scopus.com/inward/record.url?scp=85076053989&partnerID=8YFLogxK
U2 - 10.1016/j.apsusc.2019.144450
DO - 10.1016/j.apsusc.2019.144450
M3 - Article
AN - SCOPUS:85076053989
VL - 505
JO - Applied surface science
JF - Applied surface science
SN - 0169-4332
M1 - 144450
ER -