Regulating the electronic and magnetic properties of 1T′-ReS2 by fabricating nanoribbons and transition-metal doping: a theoretical study

Monolayer 1T '-type rhenium disulphide (1T '-ReS2) has promising applications in spintronic devices due to its unique electronic properties induced by inversion loss in the crystal structure. A prerequisite of such applications is introducing magnetism in 1T '-ReS2. Here, we studied the electronic and magnetic properties of zigzag 1T '-ReS2 nanoribbons (1T '-ReS2-NRs) and further tuned their magnetic properties by transition-metal doping. Our results show that 1T '-ReS2-NRs exhibit tunable electronic properties ranging from indirect bandgap to direct bandgap to metallic properties. Among the energy-favoured S-terminated 1T '-ReS2-NRs, only one exhibits robust magnetic properties. The magnetic properties of the other two nanoribbons can be effectively tuned by doping with certain transition metals. Among the configurations of TM-doped 1T '-ReS2-NRs, only those with TM atoms introduced at the edge sites are energy-favoured. The magnetic properties of TM-doped 1T '-ReS2-NRs are mainly contributed by the TM atom, the Re and S atoms at the edges of the nanoribbons. Besides this, the bulk Re and S atoms close to the TM atom also contribute positively to the magnetism and such contributions become weaker as the atoms are farther from the TM atom. These results provide deep insights into the modulations of the electronic and magnetic properties of 1T '-ReS2 at the atomic scale, and thus should pave an effective path for fabricating 2D materials for spintronic devices.