Controlling the electronic and geometric structures of 2D insertions to realize high performance metal/insertion–MoS2 sandwich interfaces

Abstract

Metal/insertion–MoS₂ sandwich interfaces are designed to reduce the Schottky barriers at metal–MoS₂ interfaces. The effects of geometric and electronic structures of two-dimensional (2D) insertion materials on the contact properties of metal/insertion–MoS₂ 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–MoS₂ interface are weakened due to weak interactions between the insertion and MoS₂ layers, no gap states and negligible structural deformations for MoS₂ layers. The Schottky barriers at metal/insertion–MoS₂ 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–MoS₂ 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–MoS₂ interfaces. All Sc/insertion–MoS₂ interfaces exhibited ohmic characters. The Pt/BN–MoS₂ 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–MoS₂ interfaces through 2D insertion materials.