Abstract
Two-dimensional (2D) materials with intrinsic magnetism have sparked a lot of attention due to their potential applications in spintronics. Recently, monolayer molybdenum triiodide (MoI3), which is a member of the transition metal trihalides (MX3) 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 + Ueff approach, we modified MoI3 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 MoI3 systems. Our findings reveal that substitutional doping of MoI3 monolayers with Sc and Ti atoms changes their electronic character from a BFMS to a ferromagnetic semiconductor, while V- and Cr-doped MoI3 monolayers result in half semiconducting properties (HSC). More interestingly, the Mn-doped MoI3 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 MoI3 monolayer. By exhibiting these unique electronic and magnetic properties, these TM-doped MoI3 systems could serve as potential candidates for spintronic applications.
Published Version
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
