Embedding of atoms into the nanopore sites of the C₆N₆ and C₆N₈ porous carbon nitride monolayers with tunable electronic properties

authored by: Asadollah Bafekry, Catherine Stampfl, Berna Akgenc, Bohayra Mortazavi, Mitra Ghergherehchi, Ch V. Nguyen
Abstract: Using first-principles calculations, we study the effect of embedding various atoms into the nanopore sites of both C₆N₆ and C₆N₈ monolayers. Our results indicate that the embedded atoms significantly affect the electronic and magnetic properties of C₆N₆ and C₆N₈ monolayers and lead to extraordinary and multifarious electronic properties, such as metallic, half-metallic, spin-glass semiconductor and dilute-magnetic semiconductor behaviour. Our results reveal that the H atom concentration dramatically affects the C₆N₆ monolayer. On increasing the H coverage, the impurity states also increase due to H atoms around the Fermi-level. C₆N₆ shows metallic character when the H atom concentration reaches 6.25%. Moreover, the effect of charge on the electronic properties of both Cr@C₆N₆ and C@C₆N₈ is also studied. Cr@C₆N₆ is a ferromagnetic metal with a magnetic moment of 2.40 μ_B, and when 0.2 electrons are added and removed, it remains a ferromagnetic metal with a magnetic moment of 2.57 and 2.77 μ_B, respectively. Interestingly, one can observe a semi-metal, in which the VBM and CBM in both spin channels touch each other near the Fermi-level. C@C₆N₈ is a semiconductor with a nontrivial band gap. When 0.2 electrons are removed, it remains metallic, and under excess electronic charge, it exhibits half-metallic behaviour.
Organisation(s): PhoenixD: Photonics, Optics, and Engineering - Innovation Across Disciplines
Institute of Continuum Mechanics
External Organisation(s): Guilan University
University of Antwerp (UAntwerpen)
University of Sydney
Kirklareli University
Sungkyunkwan University
Le Quy Don Technical University
Type: Article
Journal: Physical Chemistry Chemical Physics
Volume: 22
Pages: 6418-6433
No. of pages: 16
ISSN: 1463-9076
Publication date: 21.03.2020
Publication status: Published
Peer reviewed: Yes
ASJC Scopus subject areas: General Physics and Astronomy, Physical and Theoretical Chemistry
Electronic version(s): https://doi.org/10.1039/d0cp00093k (Access: Closed)
: Details in the research portal "Research@Leibniz University"

BibTeX

@article{4797488e33f4460397ee14c0cdee1c17,
title = "Embedding of atoms into the nanopore sites of the C6N6 and C6N8 porous carbon nitride monolayers with tunable electronic properties",
abstract = "Using first-principles calculations, we study the effect of embedding various atoms into the nanopore sites of both C6N6 and C6N8 monolayers. Our results indicate that the embedded atoms significantly affect the electronic and magnetic properties of C6N6 and C6N8 monolayers and lead to extraordinary and multifarious electronic properties, such as metallic, half-metallic, spin-glass semiconductor and dilute-magnetic semiconductor behaviour. Our results reveal that the H atom concentration dramatically affects the C6N6 monolayer. On increasing the H coverage, the impurity states also increase due to H atoms around the Fermi-level. C6N6 shows metallic character when the H atom concentration reaches 6.25%. Moreover, the effect of charge on the electronic properties of both Cr@C6N6 and C@C6N8 is also studied. Cr@C6N6 is a ferromagnetic metal with a magnetic moment of 2.40 μB, and when 0.2 electrons are added and removed, it remains a ferromagnetic metal with a magnetic moment of 2.57 and 2.77 μB, respectively. Interestingly, one can observe a semi-metal, in which the VBM and CBM in both spin channels touch each other near the Fermi-level. C@C6N8 is a semiconductor with a nontrivial band gap. When 0.2 electrons are removed, it remains metallic, and under excess electronic charge, it exhibits half-metallic behaviour.",
author = "Asadollah Bafekry and Catherine Stampfl and Berna Akgenc and Bohayra Mortazavi and Mitra Ghergherehchi and Nguyen, {Ch V.}",
note = "Funding information: This work was supported by a National Research Foundation of Korea (NRF) grant funded by the Korean government (MSIT) (NRF-2017R1A2B2011989).",
year = "2020",
month = mar,
day = "21",
doi = "10.1039/d0cp00093k",
language = "English",
volume = "22",
pages = "6418--6433",
journal = "Physical Chemistry Chemical Physics",
issn = "1463-9076",
publisher = "Royal Society of Chemistry",
number = "11",
}

Embedding of atoms into the nanopore sites of the C6N6 and C6N8 porous carbon nitride monolayers with tunable electronic properties

Embedding of atoms into the nanopore sites of the C₆N₆ and C₆N₈ porous carbon nitride monolayers with tunable electronic properties