缺陷的g-ZnO单层合非金属元素的可调节的电子和磁性质
Junqing Wen1, Mengqian Shi2, Pei Lin2
1School of Science, Xi'an Shiyou University, Xi'an, 710065, China. wenjq2013@163.com.
Journal of molecular modeling
|June 17, 2024
概括
与非金属元素合有缺陷的石墨烯类ZnO,调节电子和磁性. 在ZnO中空缺缺陷会产生磁性半导体,而注使半金属和铁磁性行为成为可能.
科学领域:
- 材料科学 材料科学 材料科学
- 凝聚物质物理学 凝聚物质物理学
- 计算化学的计算化学
背景情况:
- 研究缺陷的石墨烯类氧化 (g-ZnO) 单层的电子和磁性.
- 专注于氧气 (VO) 和 (VZn) 的空缺以及使用非金属 (NM) 元素的兴奋剂.
研究的目的:
- 探索NM元素兴奋剂如何影响有缺陷的g-ZnO的电子结构和磁性特性.
- 了解诱导磁性和半导体特性背后的机制.
主要方法:
- 使用维也纳初始模拟包 (VASP 5.4.1) 进行计算.
- 使用局部密度近似 (LDA) 进行结构优化和电子/磁性属性分析.
主要成果:
- VO-g-ZnO表现出半导体行为,而VZn-g-ZnO显示出磁性半导体特性.
- 将VO-g-ZnO与B,C,N,Si,P,2S或2Si相合,产生半金属和磁性半导体状态,其磁性源于剂旋转极化.
- 与NM元素合VZn-g-ZnO导致铁磁金属,半金属和磁性半导体相,其磁性通常与附近的氧原子联系在一起.
结论:
- 纳米基因元素兴奋剂是一种有效的策略,可以调整有缺陷的g-ZnO的电子和磁性特性.
- 空缺的存在和类型,以及特定的剂,极大地影响得到的材料特性.
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