First-principles study on electronic and magnetic and optical properties of rare-earth metals (RE = La, Ce, Nd) doped phosphorene

• Published in: Ferroelectrics Vol. 529; no. 1; pp. 80 - 89
• Main Authors: Tian, Xiaohua, Zhao, Lei, Luan, Zhaohui, Chang, Hao, Sun, Dan, Tan, Changlong, Huang, Yuewu
• Format: Journal Article
• Language: English
• Published: Philadelphia Taylor & Francis 11.06.2018; Taylor & Francis Ltd
• Subjects: Absorption; Blue shift; Cerium; Dilution; electronic structures; Electronics industry; First principles; first-principles calculation; Lanthanum; Magnetic moments; Magnetic properties; Magnetism; Metals; Neodymium; Optical properties; Optoelectronic devices; Phosphorene; Physical properties; Rare earth elements; Silicon
• ISSN: 0015-0193; 1563-5112
• DOI: 10.1080/00150193.2018.1448614

The electronic and magnetic and optical properties of rare-earth metals (RE = La, Ce, Nd) doped phosphorene were investigated by first-principles calculations. The results show that all the structures of RE-doped systems are stable and the magnetic moments of 1.00 μ B and 3.45 μ B are separately induced in the Ce-doped and Nd-doped systems, which can be used as potential spin polarized dilute semiconductors. The unpaired 4f electrons of Ce and Nd atoms provide the main contribution to induce the magnetic moments. The RE atoms doping result in a blue shift of the absorption peaks and enhance the absorption ability of optical intensity in the visible and infrared region. These results can provide references for improving the physical properties of two-dimensional phosphorene, which are valuable for its potential applications in spintronic and optoelectronic devices.