Synchrotron EXAFS spectroscopy and density functional theory studies of Pd/MoS2 Schottky-type nano/hetero-junctions

Molybdenum disulfide (MoS2) nanostructures are grown on the silicon substrates using thermal chemical vapor deposition and then Pd anchoring on them is carried out by DC magnetron sputtering to form Pd/MoS2 Schottky-type nano/hetero-junctions. Extended X-ray absorption fine structure (EXAFS) spectroscopy is applied to study the local structure around the molybdenum K-edge. In this way, the kind, coordination number, and distance of neighbors of absorber atom are determined. Moreover, structural analysis has been performed by X-ray diffraction. Optical studies are conducted by UV-Visible and differential reflectance spectroscopy. The electronic properties of the samples are examined using Raman spectroscopy with an excitation laser at 532 nm. Furthermore, the surface chemical analysis is monitored by X-ray photoelectron spectroscopy. In addition, a simulation study of the structural and electronical properties of the samples is carried out to understand the effect of Pd adding on MoS2 structure using Quantum ESPRESSO software. The reasonable place of the Pd atom after Pd anchoring in MoS2 lattice is obtained.