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Landscape of s-triazine molecule on Si(100) by a theoretical x-ray photoelectron spectroscopy and x-ray absorption near-edge structure spectra study |
| Jing Hu(胡静), Xiu-Neng Song(宋秀能), Sheng-Yu Wang(王胜雨), Juan Lin(林娟), Jun-Rong Zhang(张俊荣), Yong Ma(马勇) |
| School of Physics and Electronics, Shandong Normal University, Jinan 250014, China |
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Abstract The chemisorbed structure for an aromatic molecule on a silicon surface plays an important part in promoting the development of organic semiconductor material science. The carbon K-shell x-ray photoelectron spectroscopy (XPS) and the x-ray absorption near-edge structure (XANES) spectra of the interfacial structure of an s-triazine molecule adsorbed on Si(100) surface have been performed by the first principles, and the landscape of the s-triazine molecule on Si(100) surface has been described in detail. Both the XPS and XANES spectra have shown their dependence on different structures for the pristine s-triazine molecule and its several possible adsorbed configurations. By comparison with the XPS spectra, the XANES spectra display the strongest structural dependency of all of the studied systems and thus could be well applied to identify the chemisorbed s-triazine derivatives. The exploration of spectral components originated from non-equivalent carbons in disparate local environments has also been implemented for both the XPS and XANES spectra of s-triazine adsorbed configurations.
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Received: 03 August 2018
Revised: 05 September 2018
Accepted manuscript online:
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PACS:
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31.10.+z
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(Theory of electronic structure, electronic transitions, and chemical binding)
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31.15.A-
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(Ab initio calculations)
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31.15.ag
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(Excitation energies and lifetimes; oscillator strengths)
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| Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 11874242, 11804196, and 11804197). |
Corresponding Authors:
Xiu-Neng Song, Yong Ma
E-mail: xiuneng@sdnu.edu.cn;mayong@sdnu.edu.cn
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Cite this article:
Jing Hu(胡静), Xiu-Neng Song(宋秀能), Sheng-Yu Wang(王胜雨), Juan Lin(林娟), Jun-Rong Zhang(张俊荣), Yong Ma(马勇) Landscape of s-triazine molecule on Si(100) by a theoretical x-ray photoelectron spectroscopy and x-ray absorption near-edge structure spectra study 2018 Chin. Phys. B 27 113101
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