<div class="csl-bib-body">
<div class="csl-entry">Simperl, F., & Werner, W. (2024, April 15). <i>Neural Network for high-throughput XPS analysis using the Simulation of Electron Spectra for Surface Analysis (SESSA) software</i> [Poster Presentation]. EUSpecLab/PSI school on advanced spectroscopy, Villigen, Switzerland.</div>
</div>
-
dc.identifier.uri
http://hdl.handle.net/20.500.12708/199155
-
dc.description.abstract
X-ray photoelectron spectroscopy (XPS) is a surface sensitive (< 10 nm) characterisation tech- nique used to investigate material properties including chemical composition, chemical depth distribution and electronic structure [1, 2]. Especially in recent years, XPS has become a reli- able and advanced experimental technique across various disciplines of science and engineer- ing resulting in the generation of large spectral datasets. Extracting quantitative information from these datasets has traditionally required trained spectroscopists to perform empirical peak-fitting routines for each individual spectrum. For example, to obtain the atomic fraction of a particular element in a sample, the expert needs to determine the integrated peak area from non-trivial fitting routines based on the inelastic scattering background and zero energy loss line shapes and normalize it according to relative sensitivity factors [3].
In response to the increasing demand for reliable and instantaneous spectral analysis, we propose an automated quantitative X-ray photoelectron spectrum analysis pipeline by com- bining the Simulation of Electron Spectra for Surface Analysis (SESSA) software with a con- volutional neural network (CNN). SESSA serves as an important tool in the field of XPS either as a database for material parameter retrieval or as a Monte Carlo-based simulation software for quantitative interpretation of XP spectra or Auger electron spectra (AES) for a variety of materials (bulk, nanostructures, layered spheres, etc.) [4, 5]. In this work SESSA is applied to generate approximately 250’000 spectra for 2500 materials (of varying complexity) and single elements, illustrated by the histogram overlaid with the periodic table in Fig. 1. To increase the variability in the simulated dataset and to reflect experimental conditions we simulated spectra with different chemical shifts, different peak widths and different peak shapes (Gauss, Lorentz, Doniach-Sunjic).
In a first preliminary study, these simulated spectra together with their corresponding chem- ical labels were used to train a CNN to classify the chemical abundance. The aim of the study is to investigate the feasibility of applying deep learning models to high-throughput material characterization within XPS. In the future, we plan to compare their performance on exper- imental data with classical peak-fitting routines and to further improve the deep learning model to predict more complex sample features such as thin film thickness and electronic properties.
en
dc.language.iso
en
-
dc.subject
Neural Network
-
dc.subject
X-ray photoelectron spectroscopy
en
dc.subject
Monte-Carlo Simulation
en
dc.subject
Material characterization
en
dc.title
Neural Network for high-throughput XPS analysis using the Simulation of Electron Spectra for Surface Analysis (SESSA) software
en
dc.type
Presentation
en
dc.type
Vortrag
de
dc.type.category
Poster Presentation
-
tuw.researchTopic.id
M2
-
tuw.researchTopic.id
M1
-
tuw.researchTopic.id
C6
-
tuw.researchTopic.name
Materials Characterization
-
tuw.researchTopic.name
Surfaces and Interfaces
-
tuw.researchTopic.name
Modeling and Simulation
-
tuw.researchTopic.value
40
-
tuw.researchTopic.value
30
-
tuw.researchTopic.value
30
-
tuw.publication.orgunit
E134-03 - Forschungsbereich Atomic and Plasma Physics
-
tuw.event.name
EUSpecLab/PSI school on advanced spectroscopy
en
tuw.event.startdate
15-04-2024
-
tuw.event.enddate
19-04-2024
-
tuw.event.online
On Site
-
tuw.event.type
Event for scientific audience
-
tuw.event.place
Villigen
-
tuw.event.country
CH
-
tuw.event.presenter
Simperl, Florian
-
wb.sciencebranch
Physik, Astronomie
-
wb.sciencebranch.oefos
1030
-
wb.sciencebranch.value
100
-
item.languageiso639-1
en
-
item.openairetype
conference poster not in proceedings
-
item.grantfulltext
restricted
-
item.fulltext
no Fulltext
-
item.cerifentitytype
Publications
-
item.openairecristype
http://purl.org/coar/resource_type/c_18co
-
crisitem.author.dept
E134-03 - Forschungsbereich Atomic and Plasma Physics
-
crisitem.author.dept
E134-03 - Forschungsbereich Atomic and Plasma Physics
