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- 01J15B7JSSEYB9XNTDDGV8EN5T classification A1.
- 01J15B7JSSEYB9XNTDDGV8EN5T date "2023".
- 01J15B7JSSEYB9XNTDDGV8EN5T language "eng".
- 01J15B7JSSEYB9XNTDDGV8EN5T type journalArticle.
- 01J15B7JSSEYB9XNTDDGV8EN5T hasPart 01J15DRE1QCF39SRG0G8TBJHJS.pdf.
- 01J15B7JSSEYB9XNTDDGV8EN5T subject "Chemistry".
- 01J15B7JSSEYB9XNTDDGV8EN5T subject "Physics and Astronomy".
- 01J15B7JSSEYB9XNTDDGV8EN5T doi "10.1063/5.0154926".
- 01J15B7JSSEYB9XNTDDGV8EN5T issn "0021-9606".
- 01J15B7JSSEYB9XNTDDGV8EN5T issn "1089-7690".
- 01J15B7JSSEYB9XNTDDGV8EN5T issue "3".
- 01J15B7JSSEYB9XNTDDGV8EN5T volume "159".
- 01J15B7JSSEYB9XNTDDGV8EN5T abstract "Metal oxide semiconductors constitute a vast group of materials whose physical properties are greatly affected by native defects. For decades, x-ray photoelectron spectroscopy (XPS) has been widely used in defect analysis. However, correct interpretation of XPS results remains a difficult task. In this work, we present a detailed first-principles study on the core-level shift of the most stable and commonly cited crystal imperfections in ZnO, including O and -OH species at the surface with different coverages and bulk defects, including O interstitial (O-i), O vacancy in the +2 charge state (Vo(2+)), and the neutral vacancy (Vo(0)). The O1s core level spectrum is simulated and compared with experiments to understand the correlation between local atomic structures and features in the O1s spectrum. In particular, our results indicate that the widely adopted assignment in the defect analysis of ZnO, which links the defect peak in XPS to Vo, the most stable defect, is very likely a misinterpretation. Theoretical analysis indicates that there are no distinguishable XPS features arising from the Vo defect. Furthermore, we show that the commonly observed defect-related peak instead arises due to O-i or specific surface configurations. Given the importance of native defects in materials performance, misinterpretation of XPS results may lead to erroneous conclusions regarding materials properties. This work provides a first-principles basis for the analysis of oxide defects through XPS.".
- 01J15B7JSSEYB9XNTDDGV8EN5T author F552BC16-F0ED-11E1-A9DE-61C894A0A6B4.
- 01J15B7JSSEYB9XNTDDGV8EN5T author ab16c3bd-e5d3-11e9-b023-da0ec6f6c251.
- 01J15B7JSSEYB9XNTDDGV8EN5T author urn:uuid:2a4b272d-e1da-4023-a855-20f8a71adc0f.
- 01J15B7JSSEYB9XNTDDGV8EN5T dateCreated "2024-06-24T14:43:35Z".
- 01J15B7JSSEYB9XNTDDGV8EN5T dateModified "2024-12-12T20:48:21Z".
- 01J15B7JSSEYB9XNTDDGV8EN5T name "A step toward correct interpretation of XPS results in metal oxides : a case study aided by first-principles method in ZnO".
- 01J15B7JSSEYB9XNTDDGV8EN5T pagination urn:uuid:c4dfe206-0327-4d02-a37e-b94ebcb3dfda.
- 01J15B7JSSEYB9XNTDDGV8EN5T sameAs LU-01J15B7JSSEYB9XNTDDGV8EN5T.
- 01J15B7JSSEYB9XNTDDGV8EN5T sourceOrganization urn:uuid:c36c4ca9-c4e4-42f7-a279-8ada9ab6c86b.
- 01J15B7JSSEYB9XNTDDGV8EN5T type A1.