Practical guide for curve fitting in x-ray photoelectron spectroscopy

Major, George H.; Fairley, Neal; Sherwood, Peter M. A.; Linford, Matthew R.; Terry, Jeff; Fernandez, Vincent; Artyushkova, Kateryna

doi:10.1116/6.0000377

Cited by 351 publications

(207 citation statements)

References 50 publications

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“…The doublet splitting between the Al 2 p 3/2 and Al 2 p 5/2 spectra is assigned to be 0.44 eV. [ 10 ] The BE is seen changed 0.62±0.05 eV for Al 2 p 5/2 peaks (Al 2 O 3 component) of Sample A before and after the TaN film deposition. This shift of +0.67 eV is also seen in the O 1 s (O‐Al bond) core‐level peaks (Figure S3, Supporting Information).…”

Section: Resultsmentioning

confidence: 99%

Ferroelectric‐Like Behavior in TaN/High‐k/Si System Based on Amorphous Oxide

Feng

Peng

Shen

et al. 2021

Adv Elect Materials

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Thin‐film ferroelectric of HfO2‐based has gained broad interest for non‐volatile memories. The traditional theory with respect to doped hafnium oxide is based on the polycrystalline structure of the Pcb21 non‐centrosymmetric orthorhombic phase. While amorphous oxides also show ferroelectricity, which cannot be explained by the traditional theory. Here, ferroelectric‐like behavior is observed in the amorphous oxide‐based TaN/high‐k/Si system. Through strategically modulating the atomic layer of deposition conditions of the high‐k oxides, the evolution from paraelectric to ferroelectric‐like behavior is seen in TaN/Al2O3/Si capacitors. The interface chemistry of these stacks is systematically studied via in situ angle‐resolved X‐ray photoelectron spectroscopy. A mechanism for the ferroelectric‐like behavior is proposed based on interface ions‐vacancies displacement. This work sheds light on physics in ferroelectric‐like thin film devices.

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Section: Resultsmentioning

confidence: 99%

Ferroelectric‐Like Behavior in TaN/High‐k/Si System Based on Amorphous Oxide

Feng

Peng

Shen

et al. 2021

Adv Elect Materials

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“…4 a,b, respectively. The experimental data obtained from XPS were deconvoluted using Gaussian profile by employing an XPS-specific deconvolution procedure to estimate the atomic interactions 27 , 28 . In C-1s spectra, the peaks at the binding energies ~ 283.2 eV, ~ 283.3–283.9 eV, ~ 284.6 eV, ~ 285.7 eV, ~ 286.6 eV, and ~ 290 eV correspond to Mg-C 18 , B-C 29 , 30 , C–C sp 2 , C–OH, C–O–C 31 – 33 and C-2p π → π* transition 9 , 34 , respectively.…”

Section: Resultsmentioning

confidence: 99%

“…Hence, it is believed that the COOH and C=O groups are absent in erGO. The XPS-specific deconvolution method 28 resulted in acceptable FWHMs for both Mg-C and B-C peaks. For B-C peaks these FWHMs are 0.91, 1.00 and 0.70 eV for B/C ≈ 0.09, 0.36 and 0.90, respectively.…”

Section: Resultsmentioning

confidence: 99%

“…The powders were ultrasonicated in toluene for uniform dispersion following which they were drop casted onto Al foil and exposed to XPS source maintaining 20 eV pass energy. The obtained high resolution XPS spectra for various orbitals were deconvoluted using Gaussian function employing an XPS-specific deconvolution method for estimating the chemical bonds 28 .…”

Section: Methodsmentioning

confidence: 99%

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Boron from net charge acceptor to donor and its effect on hydrogen uptake by novel Mg-B-electrochemically synthesized reduced graphene oxide

Aditya

Panda

Tatiparti

2021

Sci Rep

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Hydrogen uptake (H-uptake) is studied in ball milled Mg-B-electrochemically synthesized reduced graphene oxide (erGO) nanocomposites at PH2 ≈ 15 bar, ~ 320 °C. B/C (weight ratio): 0, ~ 0.09, ~ 0.36, ~ 0.90 are synthesized maintaining erGO≈10wt %. B occupies octahedral interstices within Mg unit cell—revealed by electron density maps. Persistent charge donations from Mg and B to C appear as Mg-C (~ 283.2 eV), B-C (~ 283.3–283.9 eV) interactions in C-1s core X-ray photoelectron spectroscopy (XPS) at all B/C. At B/C > 0.09, charge reception by B from Mg yields Mg-B interaction. This net charge acceptor role of B renders it electron-rich and does not alter Mg unit cell size significantly. Despite charge donation to both C and B, the Mg charge is < + 2, resulting in long incubation times (> 5 h) at B/C > 0.09. At B/C≈0.09 the minimal Mg-B interaction renders B a charge donor, resulting in Mg-B repulsion and Mg unit cell expansion. Mg-C peak shift to lower binding energies (C-1s XPS), decreases incubation time to ~ 2.25 h and enhances H-uptake kinetics. Various atomic interactions influence the reduction of incubation time in H-uptake and increase its kinetics in the order: (Mg → C; B → C)B/C≈0.09, B: donor > (Mg → C)B/C=0 > (ternary Mg → B → C)B/C>0.09, B: acceptor.

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“…[14] Indeed, XPS is the most widely used and important method for chemically analyzing surfaces. XPS data is typically acquired as either wide (survey) [15] or narrow (detail) [16] scans, where the former often provide important information about the elements in a sample (the general elemental composition) and the latter are peak fit to identify and quantify the chemical/oxidation states of the elements present. As a general rule, second row elements (Li -Ne) yield more symmetric peaks on flatter backgrounds than the transition metals, actinides, and lanthanides.…”

Section: Introductionmentioning

confidence: 99%

Box plots: A simple graphical tool for visualizing overfitting in peak fitting as demonstrated with X-ray photoelectron spectroscopy data

Moeini

Haack

Fairley

et al. 2021

Journal of Electron Spectroscopy and Related Phenomena

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Peak fitting is frequently performed in X-ray photoelectron spectroscopy (XPS). However, recent reports suggest that the current quality of this peak fitting is often inadequate in the scientific literature. Various statistical methods may be advantageously applied to an XPS peak fit to help determine the quality and validity of a fit. In this paper we describe a new statistical tool, which we believe will be helpful for determining the quality of protocols for fitting XPS data. This tool, box plots of random starting conditions, helps identify multiple local minima in a fit space. That is, ideally, different, reasonable starting conditions for a fit should lead to the same result, i.e., ideally, there should be a single global minimum for a fitting protocol. To determine whether a fit space contains multiple local minima, a series of reasonable, random starting conditions are chosen for the fit. If the boxes in the box plot of the peak areas of these fits are narrow, the different possibilities converge to a single global minimum. Conversely, if the boxes are wide, multiple local minima are present. Our approach is similar to the mathematical concept of 'disproof by contradiction'. It is demonstrated herein in four-and tencomponent fits to a moderately complex C 1s narrow scan. The resulting box plots compare favorably to traditional Monte Carlo analyses and uniqueness plots, although each of these statistical tools performs a different function/probes the fit space differently.

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Practical guide for curve fitting in x-ray photoelectron spectroscopy

Cited by 351 publications

References 50 publications

Ferroelectric‐Like Behavior in TaN/High‐k/Si System Based on Amorphous Oxide

Ferroelectric‐Like Behavior in TaN/High‐k/Si System Based on Amorphous Oxide

Boron from net charge acceptor to donor and its effect on hydrogen uptake by novel Mg-B-electrochemically synthesized reduced graphene oxide

Box plots: A simple graphical tool for visualizing overfitting in peak fitting as demonstrated with X-ray photoelectron spectroscopy data

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