Lee, Roxy;
Quesada-Cabrera, Raul;
Willis, Joe;
Iqbal, Asif;
Parkin, Ivan P;
Scanlon, David O;
Palgrave, Robert G;
(2023)
Phase Quantification of Heterogeneous Surfaces Using DFT-Simulated Valence Band Photoemission Spectra.
ACS Applied Materials & Interfaces
10.1021/acsami.3c06638.
(In press).
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Abstract
Quantifying the crystallographic phases present at a surface is an important challenge in fields such as functional materials and surface science. X-ray photoelectron spectroscopy (XPS) is routinely employed in surface characterization to identify and quantify chemical species through core line analysis. Valence band (VB) spectra contain characteristic but complex features that provide information on the electronic density of states (DoS) and thus can be understood theoretically using density functional theory (DFT). Here, we present a method of fitting experimental photoemission spectra with DFT models for quantitative analysis of heterogeneous systems, specifically mapping the anatase to rutile ratio across the surface of mixed-phase TiO2 thin films. The results were correlated with mapped photocatalytic activity measured using a resazurin-based smart ink. This method allows large-scale functional and surface composition mapping in heterogeneous systems and demonstrates the unique insights gained from DFT-simulated spectra on the electronic structure origins of complex VB spectral features.
| Type: | Article |
|---|---|
| Title: | Phase Quantification of Heterogeneous Surfaces Using DFT-Simulated Valence Band Photoemission Spectra |
| Location: | United States |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1021/acsami.3c06638 |
| Publisher version: | https://doi.org/10.1021/acsami.3c06638 |
| Language: | English |
| Additional information: | This is an Open Access article published under a Creative Commons Attribution 4.0 International (CC BY 4.0) Licence (https://creativecommons.org/licenses/by/4.0/). |
| Keywords: | Binding energy, Density functional theory, Minerals, Oxides, X-ray photoelectron spectroscopy |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry |
| URI: | https://discovery-pp.ucl.ac.uk/id/eprint/10175194 |
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