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XPS-and-DFT analyses of the Pb 4f-Zn 3s and Pb 5d-O 2s overlapped ambiguity contributions to the final electronic structure of bulk and thin-film Pb-modulated zincite

Title
XPS-and-DFT analyses of the Pb 4f-Zn 3s and Pb 5d-O 2s overlapped ambiguity contributions to the final electronic structure of bulk and thin-film Pb-modulated zincite
Author
Bukhvalov Danil
Keywords
Zinc oxide; zincite; Ion implantation; DFT modeling; Clusterization; Lead
Issue Date
2017-05
Publisher
ELSEVIER SCIENCE BV
Citation
APPLIED SURFACE SCIENCE, v. 405, page. 129-136
Abstract
The electronic structures of zincite Pb-modulated bulk and thin-films were studied via X-ray photoelectron spectroscopy (XPS) and density functional theory (DFT) techniques. Both XPS data and DFT-calculations allowed the derivation of two different Pb-embedding scenarios into the ZnO-hosts. These included the high-interaction mode of Pb-impurity with initial zinc-oxygen host-lattice for the bulk morphology, accompanied with low Pb-metal losses; and the low-interaction mode for thin-films, where there was intake of Pb-impurities into the hollows of the surface. Despite dissimilar mechanisms of Pb-impurity accumulation and distribution in the bulk and thin films zincite host-matrices, the strong Pb 4f - Zn 3s and Pb 5d - O 2s overlapped ambiguity contribution to the appropriate core-level structure and valence bands was established by XPS analysis and reproduced with the help of DFT-calculations. It was shown that the microscopic structure of the embedded lead-impurity played a crucial role in the Pb ion-beam stimulated synthesis of secondary lead-oxygen phases via large-area defect fabrication, and the difference among zincite and wurzite polymorphs played almost no role in this case. (C) 2017 Elsevier B.V. All rights reserved.
URI
https://www.sciencedirect.com/science/article/pii/S0169433217303471?via%3Dihubhttps://repository.hanyang.ac.kr/handle/20.500.11754/114102
ISSN
0169-4332; 1873-5584
DOI
10.1016/j.apsusc.2017.01.310
Appears in Collections:
COLLEGE OF NATURAL SCIENCES[S](자연과학대학) > CHEMISTRY(화학과) > Articles
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