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

Nanoscale Research Letters

Xifeng Yang¹  Zhenguang Shao¹  Yushen Liu¹  Xuefan Jiang¹  Jinfu Feng¹  Hailin Yu¹ 

[1]Jiangsu Laboratory of Advanced Functional Materials, College of Physics and Electronic Engineering, Changshu Institute of Technology

关键词: Half-metallicity;    Doped gh-C3N4;    Strain effects;    First-principles methods;   

DOI  :  10.1186/s11671-018-2473-x

来源: DOAJ

【 摘 要 】

Abstract 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 (BC1@gh-C3N4) presents a strong half-metal property. Furthermore, the half-metallicity in BC1@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.

【 授权许可】

Unknown