Author(s): Huang, L (Huang, Le); Zhang, P (Zhang, Peng); Huo, NJ (Huo, Nengjie); Dong, HF (Dong, Huafeng); Deng, HX (Deng, Hui-Xiong); Wei, ZM (Wei, Zhongming); Lio, JB (Lio, Jingbo)
Source: JOURNAL OF PHYSICS D-APPLIED PHYSICS Volume: 53 Issue: 15 Article Number: 155001 DOI: 10.1088/1361-6463/ab6b97 Published: APR 8 2020
Abstract: Density functional theory calculations are performed to explore the nature of magnetization in group-VI (O, S, Se, Te) and group-VII (F, Cl, Br, I) elements doped phosphorene monolayers. All these dopants, except for F, can introduce localized spin-polarized states in the gap of phosphorene, resulting in the magnetization of these systems. Orbital coupling analysis suggests that the distinct spin-polarization behaviors between group-VI-substituted and group-VII-substituted phosphorene result from the different orbital coupling between the dopants and neighboring P atoms. It is also demonstrated that the stability of magnetization, characterized by polarization energy, increases with the localization of spin-polarized bands. Our predictive results may inspire further experimental and theoretical exploration on the potential applications of doped 2D materials in spintronics.
Accession Number: WOS:000529895100001
Author Identifiers:
AuthorWeb of Science ResearcherIDORCID Number
wei, zhong ming 0000-0002-6237-0993
ISSN: 0022-3727
eISSN: 1361-6463
Full Text: https://iopscience.iop.org/article/10.1088/1361-6463/ab6b97