Electronic, Magnetic, and Optical Tunability of SiP Monolayers via 3d Transition‐Metal Doping

Abstract

Herein, the electronic, magnetic, and optical properties of direct‐band semiconducting SiP monolayers (MLs) doped with 3d transition‐metal (TM) atoms are investigated using first‐principles calculations. The results indicate that TM (TM = Sc, Ti, Co, Ni, Cu, and Zn)‐doped SiP MLs are nonmagnetic, while TM (TM = V, Cr, Mn, Fe)‐doped ones exhibit prominent magnetic moments. Specifically, V‐, Cr‐, and Fe‐doped SiP MLs are magnetic semiconductors and Mn‐doped SiP ML is a spin gapless semiconductor, where the contributions of the TM atoms to magnetic moments are dominant and the contributions of the nearest Si and P atoms are either small or negligible. Furthermore, the TM (TM = V, Cr, Mn, Fe) doping can enhance the carrier mobility in certain directions and result in highly in‐plane anisotropic mobility behaviors. In addition, the TM (TM = V, Cr, Mn, Fe) doping can not only broaden the optical absorption range of SiP ML to the infrared region, but also enhance the optical absorption coefficients of SiP ML in the visible region. These results provide insights into the TM doping effect on the electronic, spintronic, and optical properties of SiP MLs and may be useful for related applications based on SiP MLs.