Journal of East China Normal University(Natural Science) >

2024 , Vol. 2024 >Issue 3: 45 - 53

DOI: https://doi.org/10.3969/j.issn.1000-5641.2024.03.005

First-Principle Calculations

Research on calculation of two-dimensional transition metal chalcogenides compounds MX2-MX-MX2 (M = V, Cr, Mn, and Fe; X = S, Se, and Te)

  • Wenjie DING ,
  • Wenhui XIE
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  • 1. School of Physics and Electronic Science, East China Normal University, Shanghai　200241, China
    2. Engineering Research Center of Nano-Optoelectronic Integration and Advanced Equipment, Ministry of Education, School of Physics and Electronic Science, East China Normal University, Shanghai　200062, China

Received date: 2023-01-04

  Online published: 2024-05-25

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Abstract

The crystal structure, stability, electronic structure, and magnetism of two-dimensional transition metal chalcogenides compounds, MX2-MX-MX2 (M = V, Cr, Mn, and Fe; X = S, Se, and Te), were systematically investigated using first-principles calculations based on the density functional theory (DFT). Furthermore, the magnetic coupling mechanisms of these materials were analyzed. The results show that the formation energies of these compounds are negative, indicating that the compounds can be fabricated experimentally. MnS2-MnS-MnS2 and MnSe2-MnSe-MnSe2 exhibit ferromagnetic half-metal properties, whereas CrS2-CrS-CrS2 transforms into a ferromagnetic half-metal under applied stress.

Key words： first-principles calculation; two-dimensional materials; ferromagnetic half-metal

Cite this article

Wenjie DING , Wenhui XIE . Research on calculation of two-dimensional transition metal chalcogenides compounds MX2-MX-MX2 (M = V, Cr, Mn, and Fe; X = S, Se, and Te)[J]. Journal of East China Normal University(Natural Science), 2024 , 2024(3) : 45 -53 . DOI: 10.3969/j.issn.1000-5641.2024.03.005

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