Structural, electronic, and magnetic properties of transition metal doped ReS2 monolayer

Resumo

Magnetic properties of transition-metal (TM) atoms (TM = Co, Cu, Mn, Fe, and Ni) doped ReS₂ monolayer are investigated by ab initio calculations. It is found that magnetism appears in the cases of Co, Fe, and Ni. Among all the samples, the Co-doped system has the largest magnetic moment. Therefore, we further study the interaction in the two-Co-doped system. Our results show that the interaction between two Co atoms is always ferromagnetic (FM), but such FM interaction is obviously depressed by the increasing Co–Co distance, which is well described by a simple Heisenberg model based on the Zener theory. Our results provide useful insight for promising applications of TM-doped ReS₂ monolayer in the future.