Structural and magnetic properties of MoS2monolayer zigzag nanoribbon doped by Ti, V, Cr, and Mn

Release Time:2025-04-30  Hits:

• Date:2025-04-30
• Title of Paper:Structural and magnetic properties of MoS2monolayer zigzag nanoribbon doped by Ti, V, Cr, and Mn
• Journal:Phys. Lett. A
• Summary:In order to find new functions of monolayer MoS2in nanoelectronics or spin electronic devices, using spin-polarized density functional theory (DFT) calculations with on-site coulomb interaction (U), we investigated substitutional doping of Mo atoms of monolayer zigzag MoS2nanoribbon (ZZ-MoS2NR) by transition metals (TM) (where TM =Ti, V, Cr, Mn) at the Mo-edge, S-edge, and the middle of the NRs. The results of this study indicate the NR widened irrespective of the doped TM position and type, and the Mo-edge was found as the easiest substitutional position. For ZZ-MoS2NR doped by Mn, Cr or V atoms, the preferred magnetic coupling state is the edge atoms of S at the S-edge, exhibiting the same spin polarization with TM (named the FM1 state), attributing the NR with metallic magnetism. For Ti-doped monolayer ZZ-MoS2NR, in addition to the FM1 state, other preferred magnetic coupling state was observed in which the edge atoms of S at the S-edge exhibit the opposite spin polarization with that of Ti (named the FM2 state). Thus, the NR doped by Ti atom possesses metallic (FM1 state) or half-metallic (FM2 state) magnetism. The total magnetic moments of the ZZ-MoS2NR doped by TM follows a linear relationship as a function of the TM dopants (Mn, Cr, V, and Ti). Under >4%applied strain, the NR doped by Ti atom only presents the characteristics of half-metallic magnetism as the initial one in the FM2 state, and its total magnetic moment always remained 0μB, i.e., it was not affected by the width of the NR. This study provides a rational route of tuning the magnetic properties of ZZ-MoS2NRs for their promising applications in nanoelectronics and spin electronic devices.
• Co-author:Y. N. Wen*, M. G. Xia, S. L. Zhang
• Volume:382
• Page Number:2354–2360
• Translation or Not:No
• Date of Publication:2018-06-20