W 4f electron binding energies in amorphous W-B-C systems

Jaroslav Ženíšek, Pavel Ondračka, Jan Čechal, Pavel Souček, David Holec, Petr Vašina

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In this paper, we critically evaluate the applicability of the procedure proposed in [Mirzaei et al., Surf. Coat. Technol. 358 (2019) 843–849] which is based on the fitting of the XPS spectrum of amorphous W-B-C material into three components with fixed peak positions to get the relative amount of W-W, W-B, and W-C bonds. We show that W-W bonds substantially influence positions of the peak components. We have verified this assumption by generating a set of models of amorphous W-B-C with different compositions (W:B:C ratio) and calculating the W 4f core electron binding energies employing ab initio methods. This enabled us to formulate the relationship between the W 4f electron binding energies (BE) and the local atomic environments of W atoms. Our analysis confirms the expected W 4f chemical shifts in W-B-C caused by W-B and W-C bonds and reveals that W-W bonds shift the W 4f electronic states in the same direction as W-B bonds, which has substantial implications for the correct interpretation of the measured XPS spectra.

Original languageEnglish
Article number152824
Number of pages9
JournalApplied surface science
Issue number1 June
Early online date12 Feb 2022
Publication statusPublished - 1 Jun 2022

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