Abstract
The recently prepared CrI3/WSe2 heterostructure has attracted considerable attention, understanding the influence of structural defects on the magnetic and electronic properties of CrI3/WSe2 heterostructure is of great significance for its practical application. In this paper, we systematically investigate the effect of 3d transition metal (TM) atoms (TM = Sc, Ti, V, Mn, Fe, Co, Ni, Cu and Zn) intercalation on the structural, electronic and magnetic properties of CrI3/WSe2 heterostructure based on first-principles calculations. The most stable intercalation site is TW1 for Sc, Ti, V, Mn, Fe and Co atoms embedded systems, and TSe2 for Ni, Cu and Zn atoms embedded systems. TM atoms enhance the total magnetic moment of CrI3/WSe2 heterostructure. Except for Ti atom, the other TM atoms switch the easy axis of CrI3/WSe2 heterostructure from out-of-plane to in-plane direction. The intercalation of TM atoms can enhance the ferromagnetic stability of CrI3/WSe2 heterostructure depending on the embedded TM atoms. CrI3/WSe2 heterostructures intercalated with TM atoms exhibit half-metallic state. These results may provide an efficient approach to tune the property of CrI3/WSe2 heterostructure and prepare it better for the application in spintronic devices.
Sign-in/Register to access full text options 
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.
