期刊
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
卷 12, 期 9, 页码 2400-2405出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.1c00394
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类别
资金
- National Natural Science Foundation of China [21973059]
- BMBF [05K19KER, 0519ODR]
- Ministry of Science and Higher Education of the Russian Federation [0852-2020-0019, BAZ0110/20-1-03EH]
- HZB
The electronic structure of high-quality van der Waals NiPS3 crystals was studied using NEXAFS and ResPES in combination with DFT. The analysis identified NiPS3 as a charge-transfer insulator, which is crucial for understanding possible correlated-electron phenomena in transition-metal layered materials. The obtained spectroscopic and theoretical data are important for further applications in electronics, spintronics, and catalysis.
The electronic structure of high-quality van der Waals NiPS3 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 one 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 one to identify the NiPS3 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 one to understand their optical and transport properties and to propose further possible applications in electronics, spintronics, and catalysis.
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