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Identifying Reactive Sites and Surface Traps in Chalcopyrite Photocathodes
Yongpeng Liu1, Maria Bouri2, Liang Yao1
1Institute of Chemical Sciences and Engineering, École Polytechnique Fédérale de Lausanne (EPFL), Station 6, Lausanne, 1015, Switzerland.
Angewandte Chemie (International Ed. in English)
|August 24, 2021
Summary
Understanding surface atomic sites in chalcopyrite photocathodes is crucial for improving photoelectrochemical technologies. Avoiding gallium and indium vacancies is key to enhancing catalytic activity and reducing voltage losses.
Area of Science:
- Materials Science
- Electrochemistry
- Surface Chemistry
Background:
- Optimizing photoelectrochemical (PEC) technologies requires understanding reactive sites and trap states.
- Surface voltage losses and catalytic activity are critical performance metrics in PEC devices.
Purpose of the Study:
- To investigate the atomic nature of reactive sites and trap states in a model chalcopyrite photocathode, CuIn0.3 Ga0.7 S2.
- To correlate surface chemistry with performance in photoelectrochemical applications.
Main Methods:
- Combined spectroelectrochemical and computational methods.
- Operando Raman spectroscopy to probe surface species during operation.
Main Results:
- Voltage losses are attributed to trap states induced by surface gallium (Ga) and indium (In) vacancies.
- Catalysis occurs at Ga, In, and sulfur (S) surface sites.
- Established a link between chalcopyrite performance and surface chemistry.
Conclusions:
- Avoiding the formation of Ga and In vacancies is essential for achieving high activity in chalcopyrite-based PEC devices.
- Surface engineering of chalcopyrites can mitigate voltage losses and enhance catalytic efficiency.
Keywords:
chalcopyritedensity functional theoryphotoelectrochemistryspectroelectrochemistrywater splitting
