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

verfasst von

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.

Organisationseinheit(en)

PhoenixD: Simulation, Fabrikation und Anwendung optischer Systeme
Institut für Kontinuumsmechanik

Externe Organisation(en)

Guilan University
Universiteit Antwerpen (UAntwerpen)
Universität Sydney
Kirklareli University
Sungkyunkwan University
Le Quy Don Technical University

Typ

Artikel

Journal

Physical Chemistry Chemical Physics

Band

22

Seiten

6418-6433

Anzahl der Seiten

16

ISSN

1463-9076

Publikationsdatum

21.03.2020

Publikationsstatus

Veröffentlicht

Peer-reviewed

Ja

ASJC Scopus Sachgebiete

Allgemeine Physik und Astronomie, Physikalische und Theoretische Chemie

Elektronische Version(en)

https://doi.org/10.1039/d0cp00093k (Zugang: Geschlossen)

 

Details im Forschungsportal „Research@Leibniz University“