Lanthanide atoms doped arsenene monolayer: Enhanced magnetic anisotropies, huge magnetic moments and significant strain-modulated effects

Abstract

Employing the spin-polarized density functional theory (DFT), we investigated the magnetic and optical properties of buckled arsenene (β-As) after doping a whole series of lanthanide (Ln) atoms. Our results demonstrate that Ln atoms can be stably doped into the single layer arsenene. Upon doping Ln atoms, La, Ce, Pr, Nd, Gd, Dy and Lu@arsenene behave dilute magnetic semiconductor (DMS) properties, while the Pm, Sm, Eu, Ho, Er and Tm@arsenene show half metallic characteristics. Most of Ln@arsenene systems favor the long-range ferromagnetic ordering. The maximum of Ln-doped systems' magnetic moments and magnetic anisotropy energy (MAE) can reach 8 μB and 7.48 meV, respectively. The doping of Ln atoms into arsenene improves the optical responses in visible and infrared regions. Strain can alter the magnetic coupling between Sm and the neighboring As atoms and reduce the system's magnetic moment. Besides, strain can improve the MAE of these systems, accompanied by the change of the easy magnetization of Sm@arsenene. Furthermore, compressive and tensile strains effectively improve the optical responses in visible and ultraviolet region, respectively. Based on the obtained results, we believe that the Ln@arsenene monolayer has application prospects in photoelectronics and spintronics such as high-density memory devices.