Definition of a new (Doniach-Sunjic-Shirley) peak shape for fitting asymmetric signals applied to reduced graphene oxide/graphene oxide XPS spectra

Moeini, Behnam; Linford, Matthew R.; Fairley, Neal; Barlow, Anders; Cumpson, Peter; Morgan, David; Fernandez, Vincent; Baltrusaitis, Jonas

doi:10.1002/sia.7021

Definition of a new (Doniach-Sunjic-Shirley) peak shape for fitting asymmetric signals applied to reduced graphene oxide/graphene oxide XPS spectra

Journal Article · Mon Oct 18 00:00:00 EDT 2021 · Surface and Interface Analysis

DOI:https://doi.org/10.1002/sia.7021· OSTI ID:1976397

^[1]; ^[2]; Fairley, Neal ^[3]; ^[4]; ^[5]; ^[6]; Fernandez, Vincent ^[7]; ^[8]

Brigham Young University, Provo, UT (United States); OSTI
Brigham Young University, Provo, UT (United States)
Casa Software Ltd., Teignmouth, (United Kingdom)
University of Melbourne, VIC (Australia)
University of New South Wales, Sydney, NSW (Australia)
Cardiff University, Wales (United Kingdom); National Facility for Photoelectron Spectroscopy Research Complex at Harwell (RCaH), Didcot (United Kingdom)
University of Nantes (France)
Lehigh University, Bethlehem, PA (United States)

The existence of asymmetry in X-ray photoelectron spectroscopy (XPS) photoemission lines is widely accepted, but line shapes designed to accommodate asymmetry are generally lacking in theoretical justification. Here in this work, we present a new line shape for describing asymmetry in XPS signals that is based on two facts. First, the most widely known line shape for fitting asymmetric XPS signals that has a theoretical basis, referred to as the Doniach-Sunjic (DS) line shape, suffers from a mathematical inconvenience, which is that for asymmetric shapes the area beneath the curve (above the x-axis) is infinite. Second, it is common practice in XPS to remove the inelastically scattered background response of a peak in question with the Shirley algorithm. The new line shape described herein attempts to retain the theoretical virtues of the DS line shape, while allowing the use of a Shirley background, with the consequence that the resulting line shape has a finite area. To illustrate the use of this Doniach-Sunjic-Shirley (DSS) line shape, a set of spectra obtained from varying amounts of graphene oxide (GO) and reduced GO on a patterned, heterogeneous surface are fit and discussed.

View Accepted Manuscript (DOE)

Research Organization:: Georgia Institute of Technology, Atlanta, GA (United States)

Sponsoring Organization:: USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0012577

OSTI ID:: 1976397

Alternate ID(s):: OSTI ID: 1826831

Journal Information:: Surface and Interface Analysis, Journal Name: Surface and Interface Analysis Journal Issue: 1 Vol. 54; ISSN 0142-2421

Publisher:: WileyCopyright Statement

Country of Publication:: United States

Language:: English

References (36)

Ultrathin SiO2 on Si II. Issues in quantification of the oxide thickness Seah, M. P.; Spencer, S. J. Surface and Interface Analysis, Vol. 33, Issue 8 https://doi.org/10.1002/sia.1433	journal	January 2002
Ultrathin SiO2 on Si: III mapping the layer thickness efficiently by XPS Seah, M. P.; White, R. Surface and Interface Analysis, Vol. 33, Issue 12 https://doi.org/10.1002/sia.1478	journal	January 2002
Ultrathin SiO2 on Si IV. Intensity measurement in XPS and deduced thickness linearity Seah, M. P.; Spencer, S. J. Surface and Interface Analysis, Vol. 35, Issue 6 https://doi.org/10.1002/sia.1565	journal	January 2003
X-ray photoelectron spectroscopy studies of chromium compounds Biesinger, M. C.; Brown, C.; Mycroft, J. R. Surface and Interface Analysis, Vol. 36, Issue 12 https://doi.org/10.1002/sia.1983	journal	January 2004
Investigation of multiplet splitting of Fe 2p XPS spectra and bonding in iron compounds Grosvenor, A. P.; Kobe, B. A.; Biesinger, M. C. Surface and Interface Analysis, Vol. 36, Issue 12 https://doi.org/10.1002/sia.1984	journal	January 2004
X-ray photoelectron spectroscopic chemical state quantification of mixed nickel metal, oxide and hydroxide systems Biesinger, Mark C.; Payne, Brad P.; Lau, Leo W. M. Surface and Interface Analysis, Vol. 41, Issue 4 https://doi.org/10.1002/sia.3026	journal	April 2009
Simple universal curve for the energy-dependent electron attenuation length for all materials: Simple, accurate, universal expression for attenuation lengths Seah, M. P. Surface and Interface Analysis, Vol. 44, Issue 10 https://doi.org/10.1002/sia.5033	journal	May 2012
A new asymmetric Pseudo-Voigt function for more efficient fitting of XPS lines: New asymmetric Pseudo-Voigt function for efficient XPS line fitting Schmid, Martin; Steinrück, Hans-Peter; Gottfried, J. Michael Surface and Interface Analysis, Vol. 46, Issue 8 https://doi.org/10.1002/sia.5521	journal	June 2014
Rapid evaluation of the Voigt function and its use for interpreting X-ray photoelectron spectroscopic data Sherwood, Peter M. A. Surface and Interface Analysis, Vol. 51, Issue 2 https://doi.org/10.1002/sia.6577	journal	October 2018
The use and misuse of curve fitting in the analysis of core X‐ray photoelectron spectroscopic data Sherwood, Peter M. A. Surface and Interface Analysis, Vol. 51, Issue 6 https://doi.org/10.1002/sia.6629	journal	March 2019
Random uncertainties in AES and XPS: I: Uncertainties in peak energies, intensities and areas derived from peak synthesis Cumpson, P. J.; Seah, M. P. Surface and Interface Analysis, Vol. 18, Issue 5 https://doi.org/10.1002/sia.740180508	journal	May 1992
Hartree-Slater subshell photoionization cross-sections at 1254 and 1487 eV Scofield, J. H. Journal of Electron Spectroscopy and Related Phenomena, Vol. 8, Issue 2 https://doi.org/10.1016/0368-2048(76)80015-1	journal	January 1976
XPS studies of oxidic model catalysts: Internal standards and oxidation numbers Hopfengärtner, G.; Borgmann, D.; Rademacher, I. Journal of Electron Spectroscopy and Related Phenomena, Vol. 63, Issue 2 https://doi.org/10.1016/0368-2048(93)80042-K	journal	August 1993
Systematic and collaborative approach to problem solving using X-ray photoelectron spectroscopy Fairley, Neal; Fernandez, Vincent; Richard‐Plouet, Mireille Applied Surface Science Advances, Vol. 5 https://doi.org/10.1016/j.apsadv.2021.100112	journal	September 2021
Resolving surface chemical states in XPS analysis of first row transition metals, oxides and hydroxides: Sc, Ti, V, Cu and Zn Biesinger, Mark C.; Lau, Leo W. M.; Gerson, Andrea R. Applied Surface Science, Vol. 257, Issue 3 https://doi.org/10.1016/j.apsusc.2010.07.086	journal	November 2010
Resolving surface chemical states in XPS analysis of first row transition metals, oxides and hydroxides: Cr, Mn, Fe, Co and Ni Biesinger, Mark C.; Payne, Brad P.; Grosvenor, Andrew P. Applied Surface Science, Vol. 257, Issue 7, p. 2717-2730 https://doi.org/10.1016/j.apsusc.2010.10.051	journal	January 2011
Generalized molybdenum oxide surface chemical state XPS determination via informed amorphous sample model Baltrusaitis, Jonas; Mendoza-Sanchez, Beatriz; Fernandez, Vincent Applied Surface Science, Vol. 326 https://doi.org/10.1016/j.apsusc.2014.11.077	journal	January 2015
The Gaussian-Lorentzian Sum, Product, and Convolution (Voigt) functions in the context of peak fitting X-ray photoelectron spectroscopy (XPS) narrow scans Jain, Varun; Biesinger, Mark C.; Linford, Matthew R. Applied Surface Science, Vol. 447 https://doi.org/10.1016/j.apsusc.2018.03.190	journal	July 2018
Chemically specific identification of carbon in XPS imaging using Multivariate Auger Feature Imaging (MAFI) Barlow, Anders J.; Popescu, Sinziana; Artyushkova, Kateryna Carbon, Vol. 107 https://doi.org/10.1016/j.carbon.2016.05.073	journal	October 2016
New interpretations of XPS spectra of nickel metal and oxides Grosvenor, Andrew P.; Biesinger, Mark C.; Smart, Roger St. C. Surface Science, Vol. 600, Issue 9 https://doi.org/10.1016/j.susc.2006.01.041	journal	May 2006
Proliferation of Faulty Materials Data Analysis in the Literature Linford, Matthew R.; Smentkowski, Vincent S.; Grant, John T. Microscopy and Microanalysis, Vol. 26, Issue 1 https://doi.org/10.1017/S1431927619015332	journal	January 2020
Assigning Oxidation States to Organic Compounds via Predictions from X-ray Photoelectron Spectroscopy: A Discussion of Approaches and Recommended Improvements Gupta, Vipul; Ganegoda, Hasitha; Engelhard, Mark H. Journal of Chemical Education, Vol. 91, Issue 2 https://doi.org/10.1021/ed400401c	journal	November 2013
Heterogeneous Atmospheric Chemistry of Lead Oxide Particles with Nitrogen Dioxide Increases Lead Solubility: Environmental and Health Implications Baltrusaitis, Jonas; Chen, Haihan; Rubasinghege, Gayan Environmental Science & Technology, Vol. 46, Issue 23 https://doi.org/10.1021/es3019572	journal	November 2012
A Raman and XPS investigation of supported molybdenum oxide thin films. 2. Reactions with hydrogen sulfide Spevack, Perry A.; McIntyre, N. S. The Journal of Physical Chemistry, Vol. 97, Issue 42 https://doi.org/10.1021/j100144a021	journal	October 1993
XPS study of nitrogen dioxide adsorption on metal oxide particle surfaces under different environmental conditions Baltrusaitis, Jonas; Jayaweera, Pradeep M.; Grassian, Vicki H. Physical Chemistry Chemical Physics, Vol. 11, Issue 37 https://doi.org/10.1039/b907584d	journal	January 2009
A near ambient pressure XPS study of Au oxidation Klyushin, Alexander Yu.; Rocha, Tulio C. R.; Hävecker, Michael Physical Chemistry Chemical Physics, Vol. 16, Issue 17 https://doi.org/10.1039/c4cp00308j	journal	January 2014
Many-electron singularity in X-ray photoemission and X-ray line spectra from metals Doniach, S.; Sunjic, M. Journal of Physics C: Solid State Physics, Vol. 3, Issue 2 https://doi.org/10.1088/0022-3719/3/2/010	journal	February 1970
High-Resolution X-Ray Photoemission Spectrum of the Valence Bands of Gold Shirley, D. A. Physical Review B, Vol. 5, Issue 12 https://doi.org/10.1103/PhysRevB.5.4709	journal	June 1972
Interpretation of the Shirley background in x-ray photoelectron spectroscopy analysis Castle, J. E.; Salvi, A. M. Journal of Vacuum Science & Technology A: Vacuum, Surfaces, and Films, Vol. 19, Issue 4 https://doi.org/10.1116/1.1378074	journal	July 2001
Ultrathin SiO2 on Si. I. Quantifying and removing carbonaceous contamination Seah, M. P.; Spencer, S. J. Journal of Vacuum Science & Technology A: Vacuum, Surfaces, and Films, Vol. 21, Issue 2 https://doi.org/10.1116/1.1535173	journal	March 2003
Practical guides for x-ray photoelectron spectroscopy: First steps in planning, conducting, and reporting XPS measurements Baer, Donald R.; Artyushkova, Kateryna; Richard Brundle, Christopher Journal of Vacuum Science & Technology A, Vol. 37, Issue 3 https://doi.org/10.1116/1.5065501	journal	May 2019
Practical guide for curve fitting in x-ray photoelectron spectroscopy Major, George H.; Fairley, Neal; Sherwood, Peter M. A. Journal of Vacuum Science & Technology A, Vol. 38, Issue 6 https://doi.org/10.1116/6.0000377	journal	December 2020
Practical guides for x-ray photoelectron spectroscopy (XPS): Interpreting the carbon 1s spectrum Gengenbach, Thomas R.; Major, George H.; Linford, Matthew R. Journal of Vacuum Science & Technology A, Vol. 39, Issue 1 https://doi.org/10.1116/6.0000682	journal	January 2021
Assessment of the frequency and nature of erroneous x-ray photoelectron spectroscopy analyses in the scientific literature Major, George H.; Avval, Tahereh G.; Moeini, Behnam Journal of Vacuum Science & Technology A, Vol. 38, Issue 6 https://doi.org/10.1116/6.0000685	journal	December 2020
Interpretation of XPS Mn(2p) spectra of Mn oxyhydroxides and constraints on the mechanism of MnO ₂ precipitation Nesbitt, H. W.; Banerjee, D. American Mineralogist, Vol. 83, Issue 3-4 https://doi.org/10.2138/am-1998-3-414	journal	April 1998
Comments on the XPS Analysis of Carbon Materials Morgan, David J. C, Vol. 7, Issue 3 https://doi.org/10.3390/c7030051	journal	July 2021

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