First principles prediction on the interfaces of Fe/MoS2, Co/MoS2 and Fe3O4/MoS2

We investigated the magnetic and electronic properties of Fe/MoS2, Co/MoS2 and Fe3O4/MoS2 superlattices by first-principles calculations. Different structural models are considered as (a) Fe-S, (b-d) Co-S, (e-g) Fe(A)-S, (h-j) Fe(B)-S, and (k-m) O-S. In models a-d, MoS2 shows a metallic character and spin polarization appears. For models e-g, MoS2 is p-type semiconductor. In models h-j, MoS2 shows a metallic character and n-type conductivity. For models k-m, the ionic bonding forms across the O-S interface, and the O magnetic moment increased to 0.36 mu(B) in maximum. Meanwhile, MoS2 shows a metallic feature and p-type conductivity. The different electronic and magnetic characters of the heterostructures are governed by hybridization and charge transfer between MoS2 and Fe, Co, Fe3O4. (C) 2015 Elsevier B.V. All rights reserved.