Citation: Meng-Ya AN, Quan XIE, Guo-Lin QIAN, Qian LIANG, Rong CHEN, He-Sen ZHANG, Yuan-Fan WANG. First-principles study on the transition metal atoms X (X=Mn, Fe, Co) doped Janus WSSe monolayer[J]. Chinese Journal of Inorganic Chemistry, ;2023, 39(2): 272-280. doi: 10.11862/CJIC.2023.004 shu

First-principles study on the transition metal atoms X (X=Mn, Fe, Co) doped Janus WSSe monolayer

Institute of New Optoelectronic Materials and Technology, College of Big Data and Information Engineering, Guizhou University, Guiyang 550025, China

Corresponding author: Quan XIE, qxie@gzu.edu.cn
Received Date: 25 July 2022
Revised Date: 5 December 2022

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Two-dimensional (2D) Janus WSSe, as an emerging transition metal dichalcogenides (TMDs) material, breaks the out-of-plane mirror symmetry and possesses abundant physical properties such as intrinsic vertical piezo-electricity and strong Rashba spin-orbit coupling effect, which has great application potential in spintronic devices. In this paper, the electronic structures, magnetic and optical properties of the Janus WSSe monolayer doped with transition metal atoms X (X=Mn, Fe, Co) were calculated using the first-principles plane wave method based on density functional theory. The results show that doping under Chalcogen-rich (chalcogen element is the majority element) condition exhibits higher stability than under W-rich (tungsten element is the majority element) condition, and all systems exhibit magnetic properties after doping. After Mn doping, the impurity levels appear in the spin-up channel, which changes the WSSe system from a non-magnetic semiconductor to a ferromagnetic semi-metal with a magnetic moment of 1.043μ_B. After Fe and Co doping, the impurity levels appear in both the spin-up and spin-down channels, making the Fe and Co-doped systems exhibit a metallic nature with magnetic moments of 1.584μ_B and 2.739μ_B, respectively. In addition, the static dielectric constant of the doped system is significantly increased, the polarization degree is enhanced, and both the imaginary part of the dielectric function and the optical absorption peak are red-shifted, indicating that doping is beneficial to the absorption of visible light.
- first principles,
- Janus WSSe monolayer,
- electronic structure,
- magnetic properties,
- optical properties
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