Predicting core-level X-ray photoemission spectra of oxide surfaces from first principles -- a case study for SnO$_2$
Summary
arXiv:2606.03853v1 Announce Type: new Abstract: X-ray photoemission spectroscopy (XPS) is a powerful technique to gain insight into the chemical properties of oxide surfaces. However, the interpretation of XPS spectra is notoriously difficult as realistic surfaces contain different terminations, reconstructions, adsorbates and defects all of which leave (potentially overlapping) spectroscopic fingerprints. To address this challenge, we present a first-principles approach based on the Z+1 method that allows us to predict XPS spectra of oxide surfaces which can directly be compared to experimental measurements.
Why It Matters
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Key Facts
- SectorSemiconductors
- Market—
- ImpactMedium (50/100)
- SignalResearch