Metal-Free Half-Metallicity in B-Doped gh-C 3N 4 Systems

摘要

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-C~(3)N~(4)) system. Ferromagnetism is observed in the B-doped gh-C~(3)N~(4)system. Interestingly, its ground state phase (B~(C1)@gh-C~(3)N~(4)) presents a strong half-metal property. Furthermore, the half-metallicity in B~(C1)@gh-C~(3)N~(4)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.