自旋电子学
铁磁性
磁矩
密度泛函理论
基态
材料科学
掺杂剂
凝聚态物理
未成对电子
从头算
居里温度
Atom(片上系统)
兴奋剂
原子轨道
半金属
化学
原子物理学
电子
计算化学
物理
分子
有机化学
嵌入式系统
量子力学
计算机科学
作者
Bo Meng,Wen‐Zhi Xiao,Lingling Wang,Yue Li,Song Zhang,Hongyun Zhang
摘要
We have investigated the structures, electronic structures and magnetic properties of the triazine-based g-C3N4 (gt-C3N4) monolayer doped with B, Al, and Cu atoms based on density functional theory using ab initio calculations. The B atom prefers to be situated at the center of the triazine ring, whereas the Al and Cu atoms tend to be located above the center of the triazine ring. The doping at the interstitial sites results in nonplanar structures which are thermodynamically stable. Each dopant atom induces a total magnetic moment of 1.0 μB which mainly arises from the pz orbitals because the n-type doping injects unpaired electrons into anti-π orbitals. The results obtained from the GGA-PBE and HSE06 schemes show that all the doped systems exhibit half-metallic behaviors. B- and Al-doped systems are at a ferromagnetic ground state, while the Cu-doped case is at an anti-ferromagnetic ground state. The long-range half-metallic ferromagnetic order is attributed to the p-p interactions. In particular, the estimated Curie temperature implies that the systems doped with B are potential candidates for spintronics applications in future.
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