Simulation of Electronic Structure and Magnetism Properties of S Vacancy and Tc-Doped Monolayer MoS2

Abstract

Abstract: Using the first-principles theory, the electronic structures and magnetic properties of S vacancies (V_S) 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 system, the introduction of V_S does not lead to a significant change in the total magnetic moment of the (Tc, V_S) co-doped system, and the magnetic moment of the doped system is mainly contributed by the Tc atom. In the 2Tc-doped system, the most stable configuration was determined by formation energy analysis. The magnetic moment of the 2Tc-doped system is 2.048 μ_B 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.

Key words: Tc-doped ML-MoS₂, first-principle, charge density, electronic structure, magnetic property

CLC Number:

O469

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): 4178-4182.

References

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Simulation of Electronic Structure and Magnetism Properties of S Vacancy and Tc-Doped Monolayer MoS₂

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