Please use this identifier to cite or link to this item: https://hdl.handle.net/20.500.11851/8174
Title: Two-dimensional Dirac half-metal in porous carbon nitride C6N7 monolayer via atomic doping
Authors: Bafekry, A.
Faraji, M.
Hieu, N. N.
Ang, Yee Sin
Karbasizadeh, S.
Abdolhosseini Sarsari, I
Ghergherehchi, M.
Keywords: carbon nitride
nanosheet
Dirac half-metal
magnetic material
spintronic material
DFT simulation
electronic structures
Initio Molecular-Dynamics
Oxygen Reduction
Nanosheets
Heterostructure
Performance
Efficient
Strain
Issue Date: 2022
Publisher: Iop Publishing Ltd
Abstract: Motivated by the recent experimental discovery of C6N7 monolayer (Zhao et al 2021 Science Bulletin 66, 1764), we show that C6N7 monolayer co-doped with C atom is a Dirac half-metal by employing first-principle density functional theory calculations. The structural, mechanical, electronic and magnetic properties of the co-doped C6N7 are investigated by both the PBE and HSE06 functionals. Pristine C6N7 monolayer is a semiconductor with almost isotropic electronic dispersion around the Gamma point. As the doping of the C6N7 takes place, the substitution of an N atom with a C atom transforms the monolayer into a dilute magnetic semiconductor, with the spin-up channel showing a band gap of 2.3 eV, while the spin-down channel exhibits a semimetallic phase with multiple Dirac points. The thermodynamic stability of the system is also checked out via AIMD simulations, showing the monolayer to be free of distortion at 500 K. The emergence of Dirac half-metal in carbon nitride monolayer via atomic doping reveals an exciting material platform for designing novel nanoelectronics and spintronics devices.
URI: https://doi.org/10.1088/1361-6528/ac31e7
https://hdl.handle.net/20.500.11851/8174
ISSN: 0957-4484
1361-6528
Appears in Collections:Malzeme Bilimi ve Nanoteknoloji Mühendisliği Bölümü / Department of Material Science & Nanotechnology Engineering
PubMed İndeksli Yayınlar Koleksiyonu / PubMed Indexed Publications Collection
Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection
WoS İndeksli Yayınlar Koleksiyonu / WoS Indexed Publications Collection

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