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

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

Publikation: Beitrag in FachzeitschriftArtikelForschungBegutachtung

Abstract

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.

OriginalspracheEnglisch
Aufsatznummer152824
Seitenumfang9
FachzeitschriftApplied surface science
Jahrgang586.2022
Ausgabenummer1 June
Frühes Online-Datum12 Feb. 2022
DOIs
PublikationsstatusVeröffentlicht - 1 Juni 2022

Bibliographische Notiz

Funding Information:
This research has been supported by project LM2018097 funded by the Ministry of Education, Youth and Sports of the Czech Republic and project GA19-03899S financed by the Grant Agency of the Czech Republic. Further support is from the FV30262 project, which is funded through the TRIO program of the Ministry of Industry and Trade with financial support from the state budget of Czech Republic. Computational resources were supplied by the project "e-Infrastruktura CZ" (e-INFRA CZ LM2018140 ) supported by the Ministry of Education, Youth and Sports of the Czech Republic and by JARA-HPC from RWTH Aachen University under project JARA0131. CzechNanoLab project LM2018110 funded by MEYS CR is gratefully acknowledged for the financial support of the measurements at CEITEC Nano Research Infrastructure. Personal meetings and discussions with foreign co-authors were facilitated by means of the Czech and Austrian mobility programs 8J21AT013 and OeAD-WTZ CZ 08/2021.

Funding Information:
This research has been supported by project LM2018097 funded by the Ministry of Education, Youth and Sports of the Czech Republic and project GA19-03899S financed by the Grant Agency of the Czech Republic. Further support is from the FV30262 project, which is funded through the TRIO program of the Ministry of Industry and Trade with financial support from the state budget of Czech Republic. Computational resources were supplied by the project ?e-Infrastruktura CZ? (e-INFRA CZ LM2018140 ) supported by the Ministry of Education, Youth and Sports of the Czech Republic and by JARA-HPC from RWTH Aachen University under project JARA0131. CzechNanoLab project LM2018110 funded by MEYS CR is gratefully acknowledged for the financial support of the measurements at CEITEC Nano Research Infrastructure.? Personal meetings and discussions with foreign co-authors were facilitated by means of the Czech and Austrian mobility programs 8J21AT013 and OeAD-WTZ CZ 08/2021.

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