First-Principles Investigations on Magnetic and Optical Properties of Transition-Metal Dopants in β-SnSe

The effect of transition-metallic doped beta-SnSe on magnetic and optical properties has been investigated by using the density functional theory (DFT) approach. All considered transition-metal (TM, TM = Co, Cu, Mn, and Fe) dopants induce magnetic moment except for Cu and Ni. Due to the larger magnetic moment of Mn and Fe dopants, we further study the magnetic coupling of these two systems. For the Mn-doped system, its antiferromagnetic (AFM) state is its ground state, and it turns to nonmagnetic (NM), while the doped crystal direction changes. Different phenomena show in the Fe-doped system, a stable AFM coupling is always observed. Moreover, by introducing Cu and Mn atoms to intrinsic SnSe, the absorption strength in visible light could be enhanced. The results show that the system of TM doped beta-SnSe will provide a new idea for the development of spintronic devices and optical fields in the future.