Controlling the electronic and geometric structures of 2D insertions to realize high performance metal/insertion-MoS sandwich interfaces.

Metal/insertion-MoS sandwich interfaces are designed to reduce the Schottky barriers at metal-MoS interfaces. The effects of geometric and electronic structures of two-dimensional (2D) insertion materials on the contact properties of metal/insertion-MoS interfaces are comparatively studied by first-principles calculations. Regardless of the geometric and electronic structures of 2D insertion materials, Fermi level pinning effects and charge scattering at the metal/insertion-MoS interface are weakened due to weak interactions between the insertion and MoS layers, no gap states and negligible structural deformations for MoS layers. The Schottky barriers at metal/insertion-MoS interfaces are induced by three interface dipoles and four potential steps that are determined by the charge transfers and structural deformations of 2D insertion materials. The lower the electron affinities of 2D insertion materials, the more are the electrons lost from the Sc surface, resulting in lower n-type Schottky barriers at Sc/insertion-MoS interfaces. The larger the ionization potentials and the thinner the thicknesses of 2D insertion materials, the fewer are the electrons that accumulate at the Pt surface, leading to lower p-type Schottky barriers at Pt/insertion-MoS interfaces. All Sc/insertion-MoS interfaces exhibited ohmic characters. The Pt/BN-MoS interface exhibits the lowest p-type Schottky barrier of 0.52 eV due to the largest ionization potential (∼6.88 eV) and the thinnest thickness (single atomic layer thickness) of BN. These results in this work are beneficial to understand and design high performance metal/insertion-MoS interfaces through 2D insertion materials.