Ferromagnetic contact between Ni and MoX2 (X??=??S, Se, or Te) with Fermi-level pinning

Recently, two-dimensional (2D) layered materials have drawn much attention due to their unique atomic and electronic properties. Among 2D layered materials, transition metal dichalcogenides (TMDs) display metallic or semiconducting properties depending on the structural phase. In particular, MoS2, which is one such TMD, has the most stable structure in the trigonal prismatic phase with a sizable band gap of about 1.8 eV. To utilize this semiconducting property and take advantage of the nature of metal–MoS2 contacts, many efforts have been made to employ MoS2 in electronic devices such as field-effect transistors. Despite various studies of metal–MoS2 contacts, however, understanding of the contact behavior between ferromagnetic metals and MoS2 is insufficient. Additionally, we need to understand the contact nature between metals and various TMDs for various applications. Here, we report on ferromagnetic contacts between Ni(1 1 1) and MoX2 (X = S, Se, or Te) with first-principles calculations. In particular, we study the different electronic and spin properties at Ni–MoX2 interfaces, depending on the type of chalcogen atoms. Our calculations show that the Fermi level is not simply aligned by the work function difference between Ni(1 1 1) and MoX2, representing the Fermi-level pinning occurring at metal–semiconductor interfaces, and that Schottky barrier types are varied depending on MoX2. Interestingly, spin splitting occurs at the conduction band offset or valence band offset, depending on the X type in the MoX2, and a spin magnetic moment is induced on MoX2 by Ni(1 1 1) due to the ferromagnetic nature of Ni.