Correlations in the Electronic Structure of van der Waals NiPS3 Crystals: An X-ray Absorption and Resonant Photoelectron Spectroscopy Study

The electronic structure of high-quality van der Waals NiPS$_3$ crystals was studied using near-edge x-ray absorption spectroscopy (NEXAFS) and resonant photoelectron spectroscopy (ResPES) in combination with density functional theory (DFT) approach. The experimental spectroscopic methods, being element specific, allow to discriminate between atomic contributions in the valence and conduction band density of states and give direct comparison with the results of DFT calculations. Analysis of the NEXAFS and ResPES data allows to identify the NiPS$_3$ material as a charge-transfer insulator. Obtained spectroscopic and theoretical data are very important for the consideration of possible correlated-electron phenomena in such transition-metal layered materials, where the interplay between different degrees of freedom for electrons defines their electronic properties, allowing to understand their optical and transport properties and to propose further possible applications in electronics, spintronics and catalysis.