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Identifying Reactive Sites and Surface Traps in Chalcopyrite Photocathodes.


ABSTRACT: Gathering information on the atomic nature of reactive sites and trap states is key to fine tuning catalysis and suppressing deleterious surface voltage losses in photoelectrochemical technologies. Here, spectroelectrochemical and computational methods were combined to investigate a model photocathode from the promising chalcopyrite family: CuIn0.3 Ga0.7 S2 . We found that voltage losses are linked to traps induced by surface Ga and In vacancies, whereas operando Raman spectroscopy revealed that catalysis occurred at Ga, In, and S sites. This study allows establishing a bridge between the chalcopyrite's performance and its surface's chemistry, where avoiding formation of Ga and In vacancies is crucial for achieving high activity.

SUBMITTER: Liu Y 

PROVIDER: S-EPMC8597141 | biostudies-literature | 2021 Oct

REPOSITORIES: biostudies-literature

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Identifying Reactive Sites and Surface Traps in Chalcopyrite Photocathodes.

Liu Yongpeng Y   Bouri Maria M   Yao Liang L   Xia Meng M   Mensi Mounir M   Grätzel Michael M   Sivula Kevin K   Aschauer Ulrich U   Guijarro Néstor N  

Angewandte Chemie (International ed. in English) 20211001 44


Gathering information on the atomic nature of reactive sites and trap states is key to fine tuning catalysis and suppressing deleterious surface voltage losses in photoelectrochemical technologies. Here, spectroelectrochemical and computational methods were combined to investigate a model photocathode from the promising chalcopyrite family: CuIn<sub>0.3</sub> Ga<sub>0.7</sub> S<sub>2</sub> . We found that voltage losses are linked to traps induced by surface Ga and In vacancies, whereas operando  ...[more]

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