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

authored by: A. Bafekry, B. Akgenc, S. Farjami Shayesteh, B. Mortazavi
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.
Organisation(s): Institute of Continuum Mechanics
External Organisation(s): Guilan University
University of Antwerp (UAntwerpen)
Kirklareli University
Type: Article
Journal: Applied surface science
Volume: 505
ISSN: 0169-4332
Publication date: 01.03.2020
Publication status: Published
Peer reviewed: Yes
ASJC Scopus subject areas: Chemistry(all), Condensed Matter Physics, Physics and Astronomy(all), Surfaces and Interfaces, Surfaces, Coatings and Films
Electronic version(s): https://doi.org/10.1016/j.apsusc.2019.144450 (Access: Closed)
: Details in the research portal "Research@Leibniz University"

BibTeX

@article{136bd536c4e645b4ab70e1cc215dd3dd,
title = "Tunable electronic and magnetic properties of graphene/carbon-nitride van der Waals heterostructures",
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",
author = "A. Bafekry and B. Akgenc and Shayesteh, {S. Farjami} and B. Mortazavi",
note = "Funding Information: We thankful of Taisuke Ozaki and her team for OpenMX code.",
year = "2020",
month = mar,
day = "1",
doi = "10.1016/j.apsusc.2019.144450",
language = "English",
volume = "505",
journal = "Applied surface science",
issn = "0169-4332",
publisher = "Elsevier",
}