Tunable the electronic and magnetic properties of monolayer Mo8S12 via defects and 3d transition metal substitutional doping

The effect of vacancy defects and substitutional doping with 3d transition metal (TM) atoms (TM = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu and Zn) were comprehensively investigated on the structural, electronic and magnetic properties of monolayer Mo8S12 by first-principles calculations. It was discovered that the monolayer Mo8S12 systems with S-vacancies (V1S and V2S) are non-magnetic semiconductors. Surprisingly, the VMo1-, VMo2- and VMoS6-vacancies systems exhibit magnetism, and the magnetic moments are predominantly derived from the Mo atoms around these vacancies. Furthermore, the VMo1-system is a magnetic semiconductor, whereas the VMo2- and VMoS6- systems exhibit half-metal characteristics. For the substitution doping cases, the 3d TMs substituted doping at the TM-1(Mo-1) site in monolayer Mo8S12 results in magnetic semiconductors except for Cr and Fe atoms. Similarly, magnetic behavior is induced when dopants occupy the TM-2 (Mo-2) site except for Ti, Cr and Fe atoms. Furthermore, the half-metallic behavior can be found for Mn-Mo8S12 system. These theoretical findings demonstrate the feasibility of utilizing vacancy defects and substitutional doping to control the performance of monolayer Mo8S12, thereby offering important implications for the design and development of novel electronic and spintronic devices based on Mo8S12.