Two-Dimensional Dirac Half-Metal in Porous Carbon Nitride C6n7 Monolayer Via Atomic Doping

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.