Electronic structure and magnetic properties of N monodoping and (Ag,N) codoped graphene-like ZnO sheet
发布时间：2025-04-30
点击次数：
- 发布时间：
- 2025-04-30
- 论文名称：
- Electronic structure and magnetic properties of N monodoping and (Ag,N) codoped graphene-like ZnO sheet
- 发表刊物：
- Materials Technology: Advanced Functional Materia
- 摘要：
- We perform first principles density functional theory calculations to investigate the atomic
structures, electronic structures and magnetic properties of dopant complexes involving Ag and
N in graphene-like ZnO sheet (Gr–ZnO). The results indicate that monodoping of N in Gr–ZnO
favours a spin polarised state. Ag substituted on the cation site (AgZn) acts as a single acceptor
and exhibits a strong attractive interaction with a nitrogen acceptor located at the nearest
neighbour oxygen site, forming passive Ag–N complex. By introducing a higher concentration of
nitrogen, Ag–2N complex forms. The ferromagnetism is decreased, but the formation energy can
be evidently reduced for the defective system. Our findings suggest that (Ag,N) codoping of Gr–
ZnO could turn the ferromagnetic stability and is likely to yield better p-type conductivity.
- 合写作者：
- W. X. Zhang Y. X. Bai, C. He*
- 卷号：
- 29
- 页面范围：
- A2
- 是否译文：
- 否
- 发表时间：
- 2014-11-13