期刊
NANOSCALE RESEARCH LETTERS
卷 13, 期 -, 页码 -出版社
SPRINGEROPEN
DOI: 10.1186/s11671-018-2473-x
关键词
Half-metallicity; Doped gh-C3N4; Strain effects; First-principles methods
资金
- National Natural Science Foundation of China (NSFC) [61674022]
- China Postdoctoral Science Foundation [2015M570428]
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.
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