Improving the magnetic, electronic and optical properties of the monolayer WSe2 via Mn-X (X = O, S, Se or Te) codoping

•The Mn-O codoping under the Se-rich condition is the most stable.•The codoped systems are all magnetic with total magnetic moments of 1.00 µB.•The Mn-Se and Mn-Te codoped monolayer WSe2 change to magnetic half-metal.•A significant optical anisotropy appears in the monolayer WSe2 systems.•A red-shif...

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Bibliographic Details
Published in:Thin solid films 2020-09, Vol.709, p.138202, Article 138202
Main Authors: Yang, Bing-Yu, Zhang, Jian-Min, Ali, Anwar, Huang, Yu-Hong, Wei, Xiu-Mei
Format: Article
Language:English
Subjects:
Codoping
Density functional theory
Electronic properties
Magnetic properties
Monolayer
Optical properties
Structural properties
Tungsten selenide
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Summary:•The Mn-O codoping under the Se-rich condition is the most stable.•The codoped systems are all magnetic with total magnetic moments of 1.00 µB.•The Mn-Se and Mn-Te codoped monolayer WSe2 change to magnetic half-metal.•A significant optical anisotropy appears in the monolayer WSe2 systems.•A red-shift phenomenon has been observed in ε2(ω) and α(ω) for the Mn-X codoping. The structural, magnetic, electronic and optical properties of the pure and Mn-X (X = O, S, Se or Te) codoped monolayer WSe2 systems are quantitatively examined through first-principles calculations. The lower formation energy under Se-rich condition shows that the codoped systems under Se-rich condition is more stable than W-rich condition, especially the Mn-O codoping is the most stable with the minimum formation energy -2.08 eV. Although the pure monolayer WSe2 is a nonmagnetic semiconductor, the codoped systems are all magnetic with total magnetic moments of 1.00 µB due to the introduced one unpaired electron. It is worth mentioning that the Mn-Se and Mn-Te codoping make the monolayer WSe2 display magnetic half-metallic properties. Finally, the optical properties of the pure and codoped monolayer WSe2 are studied in x (parallel to the WSe2 plane) and z (perpendicular to the WSe2 plane) directions. An interesting red-shift phenomenon has been observed in the curves of imaginary part of the dielectric function and absorption spectra for the Mn-X codoping, suggesting their quite promising applications in optoelectronic devices.
ISSN:0040-6090
1879-2731
DOI:10.1016/j.tsf.2020.138202