TY - JOUR

T1 - W 4f electron binding energies in amorphous W-B-C systems

AU - Ženíšek, Jaroslav

AU - Ondračka, Pavel

AU - Čechal, Jan

AU - Souček, Pavel

AU - Holec, David

AU - Vašina, Petr

N1 - Publisher Copyright: © 2022

PY - 2022/6/1

Y1 - 2022/6/1

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=85124645820&partnerID=8YFLogxK

U2 - 10.1016/j.apsusc.2022.152824

DO - 10.1016/j.apsusc.2022.152824

M3 - Article

VL - 586.2022

JO - Applied surface science

JF - Applied surface science

SN - 0169-4332

IS - 1 June

M1 - 152824

ER -