Abstract
AbstractThe expanded phthalocyanine (EPc) single‐layer sheets with embedded double transition metals (labeled as TM2EPc) are predicted to be a novel class of highly stable 2D materials with a series of fascinating properties by means of systematic first‐principles calculations, molecular dynamics, and Monte Carlo simulations. Excitingly, the ferromagnetic Cr2EPc and antiferromagnetic Mn2– and Fe2–EPc have high magnetic transition temperatures of 223 (TC), 217 (TN), and 325 K (TN), respectively. This makes them promising candidates for low‐dimensional spintronic applications. Unexpectedly, V2EPc is an antiferromagnetic metal with Dirac cone, while ferromagnetic Cr2EPc exhibits Dirac half‐metallicity. The ultra‐high Fermi velocities near Dirac cones render them promising candidates for applications in high‐speed nanoelectronics and spintronics. Several architectured type‐II heterojunctions show promising power conversion efficiency with maximum 25.19% for Ni2EPc/2H‐WSe2, which has great potential in excitonic solar cell applications. Diverse promising properties endow this class of materials multifunction, which paves the way towards the future applications in nanoelectronics, spintronics, optoelectronics, and photovoltaics.
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.
