期刊论文

Magneto-electronic property in zigzag phosphorene nanoribbons doped with transition metal atom

Zhang Hua-Lin

中文

物理学报

1000-3290

2021

70

5

260-267

10.7498/aps.70.20201408

National Natural Science Foundation of ChinaNational Natural Science Foundation of China (NSFC) [61771076]; Open Research Fund of the Hunan Province Higher Education Key Laboratory of Modeling and Monitoring on the Near-Earth Electromagnetic Environments, Changsha University of Science & Technology, China [20170106]

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利用基于密度泛函理论的第一性原理方法,研究了掺杂铁、钴和镍原子的锯齿型磷烯纳米带(ZPNR)的磁电子学特性.研究表明,掺杂和未掺杂ZPNR的结构都是稳定的.当处于非磁态时,未掺杂和掺杂钴原子的ZPNR为半导体,而掺杂铁或者镍原子的ZPNR为金属.自旋极化计算表明,未掺杂和掺杂钴原子的ZPNR无磁性,而掺杂铁或者镍原子的ZPNR有磁性,但只能表现出铁磁性.处于铁磁态时,掺杂铁原子的ZPNR为磁性半导体,而掺杂镍原子的ZPNR为磁性半金属.掺杂铁或者镍原子的ZPNR的磁性主要由杂质原子贡献,产生磁性的原因则是在ZPNR中存在未配对电子.掺杂位置对ZPNR的磁电子学特性有一定的影响.该研究对于发展基于磷烯纳米带的...

The magneto-electronic properties of zigzag phosphorene nanoribbons (ZPNRs) doped, respectively, with iron (Fe), cobalt (Co) and nickel (Ni) atoms are investigated by the first-principles method based on density functional theory. The calculated results show that the structures of doped and undoped ZPNR are stable because their binding energy and Gibbs free energy are negative, and the Forcite annealing dynamics simulation shows that the thermal stabilities of all doped ZPNRs are extremely high. The ground states of pristine ZPNRs and ZPNRs doped with Co atoms are nonmagnetic states, while the...