The Interface between Gd and Monolayer MoS 2: A First-Principles Study

Abstract

We analyze the electronic structure of interfaces between two-, four-And six-layer Gd(0001) and monolayer MoS 2 by first-principles calculations. Strong chemical bonds shift the Fermi energy of MoS 2 upwards into the conduction band. At the surface and interface the Gd f states shift to lower energy and new surface/interface Gd d states appear at the Fermi energy, which are strongly hybridized with the Mo 4d states and thus lead to a high spin-polarization (ferromagnetically ordered Mo magnetic moments of 0.15 €... 1/4 B). Gd therefore is an interesting candidate for spin injection into monolayer MoS 2.