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

摘要

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 ofRE-doped systemsare stable and the magnetic moments of 1.00 mu(B) and 3.45 mu(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 providereferences for improving the physicalproperties of two-dimensional phosphorene, which are valuable for its potential applications in spintronic and optoelectronic devices.