• Bulletin of the Chinese Ceramic Society
  • Vol. 42, Issue 11, 4178 (2023)
FU Sinian* and ZHU Ruihua
Author Affiliations
  • [in Chinese]
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    DOI: Cite this Article
    FU Sinian, ZHU Ruihua. Simulation of Electronic Structure and Magnetism Properties of S Vacancy and Tc-Doped Monolayer MoS2[J]. Bulletin of the Chinese Ceramic Society, 2023, 42(11): 4178 Copy Citation Text show less

    Abstract

    Using the first-principles theorythe electronic structures and magnetic properties of S vacancies (VS) and Tc-doped monolayer MoS2 were investigated. Results reveal that the Tc-doped monolayer MoS2 is a n-type semiconductor with ferromagnetism. Compared with the Tc-doped systemthe introduction of VS does not lead to a significant change in the total magnetic moment of the (TcVS) co-doped systemand the magnetic moment of the doped system is mainly contributed by the Tc atom. In the 2Tc-doped systemthe most stable configuration was determined by formation energy analysis. The magnetic moment of the 2Tc-doped system is 2048 μB and mainly comes from two Tc atoms. The spin charge density analysis shows that the (Tc-4d)-(S-3p)-(Mo-4d)-(S-3p)-(Tc-4d) coupling chain may be the reason for the ferromagnetic coupling of the 2Tc-doped system.
    FU Sinian, ZHU Ruihua. Simulation of Electronic Structure and Magnetism Properties of S Vacancy and Tc-Doped Monolayer MoS2[J]. Bulletin of the Chinese Ceramic Society, 2023, 42(11): 4178
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