First-principles study on electronic structures and magnetic properties of Eu-doped phosphorene. (November 2017)

• Record Type: Journal Article
• Authors: Luan, Zhaohui; Zhao, Lei; Chang, Hao; Sun, Dan; Tan, Changlong; Huang, Yuewu
• Is Part Of: Superlattices and microstructures. Volume 111(2017)
• Page Start: 816
• Page End: 823
• Publication Date: 2017-11
• Subjects: Eu-doped phosphorene -- Electronic structures -- Magnetic properties -- First-principles calculation; Superlattices as materials -- Periodicals; Microstructure -- Periodicals; Semiconductors -- Periodicals; Superréseaux -- Périodiques; Microstructure (Physique) -- Périodiques; Semiconducteurs -- Périodiques; 621.38152
• DOI: 10.1016/j.spmi.2017.07.039
• Languages: English
• ISSNs: 0749-6036

Abstract

Abstract: The structural, electronic and magnetic properties of Eu-doped phosphorene with different doping concentrations were investigated by first-principles calculations for the first time. The calculations show that Eu-doped phosphorene systems are stable and have the large magnetic moments of more than 6 μ B by 2.7, 6.25 and 12.5 at.% doping concentrations. The major contribution to the magnetic moment stems from the 4 f states of Eu-doped atom. Meanwhile, Eu-doped atom introduces the impurity bands which can be changed by different doping concentrations. In order to determine the magnetic interaction, the different configurations for two Eu atoms doping in 3 × 3 × 1 phosphorene supercell were studied, which reveals that all of the configurations tend to form ferromagnetic. These results can provide references for inducing large magnetism of two-dimensional phosphorene, which are valuable for their applications in spintronic devices and novel semiconductor materials. Highlights: Eu-doped phosphorene is reported by first-principles calculations for the first time. The magnetic moments are large and reach up to 6 μ B in Eu-doped phosphorene systems. The major contribution to the magnetic moment stems from the 4 f states of Eu-doped atom. Eu-doped phosphorene exhibits stable ferromagnetism coupling.