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Electronic Structure of Ce-doped ZrO2 Film: Study of DFT Calculation and Photoelectron Spectroscopy
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 Title & Authors
Electronic Structure of Ce-doped ZrO2 Film: Study of DFT Calculation and Photoelectron Spectroscopy
Jeong, Kwang Sik; Song, Jinho; Lim, Donghyuck; Kim, Hyungsub; Cho, Mann-Ho;
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In this study, we evaluated the change of electronic structure during redox process in cerium-doped grown by sol gel method. By sol-gel method, we could obtain cerium-doped in high oxygen partial pressure and low temperature. After post annealing process in nitrogen ambient, the film is deoxidized. We used spectroscopic and theoretical methods to analysis change of electronic structure. X-ray absorption spectroscopy (XAS) for O K1-edge and Density Functional Theory (DFT) calculation using VASP code were performed to verify the electronic structure of the film. Also, high resolution x-ray photoelectron spectroscopy (HRXPS) for Ce 3d was carried out to confirm chemical bond of cerium doped . Through the investigation of the electronic structure, we verified as followings. (1) During reduction process, binding energy of oxygen is increase. Simultaneously, oxidation state of cerium was change to 4+ to 3+. (2) Cerium 4+ and cerium 3+ states were generated at different energy level. (3) Absorption states in O K edge were mainly originated by Ce 4+ and Ce 3+, while occupied states in valance band were mainly originated from Ce 4+ .
Electronic structure;Ce-doped ;DFT Calculation;XPS;XAS;
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