Tuning the magnetic and electronic properties of MoI3 monolayer by 3d transition metal doping: A first-principles study

• It is easier to incorporate 3d TM atoms into the MoI 3 monolayer under I-rich experimental conditions. • 3d TM-doped (TM = Sc, Ti, V, Cr, and Mn) MoI 3 monolayer are ferromagnetic systems. • Desirable semiconductor spintronic materials with diverse electronic properties and high Curie temperatures were discovered. • These materials may find great application for spintronic applications. Two-dimensional (2D) materials with intrinsic magnetism have sparked a lot of attention due to their potential applications in spintronics. Recently, monolayer molybdenum triiodide (MoI 3 ), which is a member of the transition metal trihalides (MX 3 ) family, has been predicted to be a stable bipolar ferromagnetic semiconductor (BFMS) with intrinsic magnetism. By means of first-principle calculations based on the GGA + U eff approach, we modified MoI 3 through substitutional doping with 3d transition metal (TM) atoms to improve its spintronic properties. We focused on the study of structural, electronic and magnetic properties of the pristine and 3d TM (TM = Sc, Ti, V, Cr, and Mn) doped MoI 3 systems. Our findings reveal that substitutional doping of MoI 3 monolayers with Sc and Ti atoms changes their electronic character from a BFMS to a ferromagnetic semiconductor, while V- and Cr-doped MoI 3 monolayers result in half semiconducting properties (HSC). More interestingly, the Mn-doped MoI 3 monolayer reveals a half-metallic character with enhanced magnetism and sustains these properties even under spin–orbit coupling (SOC). In addition, robust ferromagnetism and high mean-field Curie temperatures were found in all doped systems, especially in the V-doped MoI 3 monolayer. By exhibiting these unique electronic and magnetic properties, these TM-doped MoI 3 systems could serve as potential candidates for spintronic applications.