Changes of phonon modes and electron transfer induced by interface interactions of Pd/MoS2 heterostructures

As functional materials and nano-catalysts, Pd nanoparticles (NPs) are often used to modify two-dimensional (2D) materials. In the heterostructures of metal NPs and 2D transition metal dichalcogenides, the interface atomic configuration and interface effect greatly affect material properties and stability. Therefore, the rational design of interface structures and in-depth analysis of interface interactions are of vital importance for the preparation of specific functional devices. In this work, Pd NPs were deposited on mechanically exfoliated MoS2 flakes and the epitaxial relationship between Pd and MoS2 was observed, accompanied by distinct moir & eacute; patterns. Raman spectra of the Pd NPs/MoS2 heterostructure showed an E-2g(1)' vibration mode indicative of the local strain in MoS2. A new vibration mode A(1g)' appeared in the higher-frequency direction compared with the pristine A(1g) peak. Combined with X-ray photoelectron spectra and density functional theory calculations, the new vibration mode can be attributed to the bonding between Pd and MoS2. Besides, graphene was inserted between Pd NPs and MoS2, and the decoupling of the interfacial effect by graphene was investigated. This study will help deepen our understanding on the interaction mechanism between metals and MoS2, thereby enabling the modulation of optoelectronic properties and the performance of these hybrid materials.