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Strain robust spin gapless semiconductors/half-metals in transition metal embedded MoSe2 monolayer

Yang, Q.; Kou, L.; Hu, X.; Wang, Y.; Lu, C.; Krasheninnikov, A.; Sun, L.

The realization of spin gapless semiconductor (SGS) and half-metal (HM) behavior in two-dimensional (2D) transition metal (TM) dichalcogenides is highly desirable for their applications in spintronic devices. Here, using density functional theory calculations, we demonstrate that Fe, Co, Ni substitutional impurities can not only induce magnetism in MoSe2 monolayer, but also convert the semiconducting MoSe2 to SGS/HM system. We also study the effects of mechanical strain on the electronic and magnetic properties of the doped monolayer. We show that for all TM impurities we considered, the system exhibits the robust SGS/HM behavior regardless of biaxial strain values. Moreover, it is found that the magnetic properties of TM–MoSe2 can effectively be tuned under biaxial strain by controlling the spin polarization of the 3d orbitals of Fe, Co, Ni atoms. Our findings offer a new route to designing the SGS/HM properties and modulating magnetic characteristics of the TM–MoSe2 system and may also facilitate the implementation of SGS/HM behavior and realization of spintronic devices based on other 2D materials.

Keywords: 2D materials, first-principles simulations, magnetism

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  • Secondary publication expected from 17.06.2021

Permalink: https://www.hzdr.de/publications/Publ-31341
Publ.-Id: 31341