Metal-Free Half-Metallicity in B-Doped gh-C₃N₄ Systems

Half-metallicity rising from the s/p electrons has been one of the hot topics in spintronics. Based on the first-principles of calculation, we explore the magnetic properties of the B-doped graphitic heptazine carbon nitride (gh-C₃N₄) system. Ferromagnetism is observed in the B-doped gh-C₃N₄ system. Interestingly, its ground state phase (B_C1@gh-C₃N₄) presents a strong half-metal property. Furthermore, the half-metallicity in B_C1@gh-C₃N₄ can sustain up to 5% compressive strain and 1.5% tensile strain. It will lose its half-metallicity, however, when the doping concentration is below 6.25%. Our results show that such a metal-free half-metallic system has promising spintronic applications.