• Sarsari, I. Abdolhosseini
• Ghergherehchi, Mitra
• Bafekry, Asadollah
• Karbasizadeh, Siavash
• Faraji, M.

Abstract

<jats:title>Abstract</jats:title><jats:p>Motivated by the recent experimental discovery of C<jats:sub>6</jats:sub>N<jats:sub>7</jats:sub> monolayer (Zhao <jats:italic>et al</jats:italic> 2021 <jats:italic>Science Bulletin</jats:italic><jats:bold>66</jats:bold>, 1764), we show that C<jats:sub>6</jats:sub>N<jats:sub>7</jats:sub> 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 C<jats:sub>6</jats:sub>N<jats:sub>7</jats:sub> are investigated by both the PBE and HSE06 functionals. Pristine C<jats:sub>6</jats:sub>N<jats:sub>7</jats:sub> monolayer is a semiconductor with almost isotropic electronic dispersion around the Γ point. As the doping of the C<jats:sub>6</jats:sub>N<jats:sub>7</jats:sub> 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.</jats:p>

Topics

• porous
• density
• impedance spectroscopy
• dispersion
• Carbon
• phase
• theory
• simulation
• semiconductor
• nitride
• density functional theory
• two-dimensional
• isotropic