4.5 Article

Effect of strain on electronic and magnetic properties of Fe-doped monolayer SnS2

Journal

PHYSICS LETTERS A
Volume 381, Issue 20, Pages 1732-1737

Publisher

ELSEVIER SCIENCE BV
DOI: 10.1016/j.physleta.2017.03.034

Keywords

Fe-doped SnS2; Monolayer; DFT; Strain

Funding

  1. NSF of China [11674084, 11647125, 51375149]
  2. Landmark Innovation Project of Henan Institute of Science and Technology

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Using the first-principles calculation, the electronic and magnetic properties of Fe-doped SnS2 monolayer are investigated considering compressive and tensile biaxial strains. The optimized structures and formation energies indicate that the easily exfoliated monolayers from different bulk phases have the same configuration. Numerical results show that Fe-doped SnS2 monolayer is half-metal and more energetically stable under the S-rich environment. Moreover, the induced magnetic moment is 1.986 mu(B)/atom. Compressive strain up to 6% or even more leads to a transformation from half-metal to semiconductor, while tensile strain makes the Fe-doped compound changing into a metal before the yielding point +15%, where a serious structural deformation appears. In particular, total magnetic moments are robust under the affordable biaxial strain. (C) 2017 Elsevier B.V. All rights reserved.

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