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Importance of surface oxygen vacancies for ultrafast hot carrier relaxation and transport in Cu2O

Chiara Ricca1,2*, Ulrich Aschauer1,2*, Lisa Grad3, Matthias Hengsberger3, Jürg Osterwalder3

1 Department of Chemistry and Biochemistry, University of Bern, Freiestrasse 3, CH-3012 Bern, Switzerland

2 National Centre for Computational Design and Discovery of Novel Materials (MARVEL), Switzerland

3 Department of Physics, University of Zurich, Winterthurerstrasse 190, CH-8057 Zurich, Switzerland

* Corresponding authors emails: chiara.ricca@dcb.unibe.ch, ulrich.aschauer@dcb.unibe.ch
DOI10.24435/materialscloud:rr-2n [version v1]

Publication date: Mar 05, 2021

How to cite this record

Chiara Ricca, Ulrich Aschauer, Lisa Grad, Matthias Hengsberger, Jürg Osterwalder, Importance of surface oxygen vacancies for ultrafast hot carrier relaxation and transport in Cu2O, Materials Cloud Archive 2021.39 (2021), doi: 10.24435/materialscloud:rr-2n.


Cu2O has appealing properties as an electrode for photo-electrochemical water splitting, yet its practical performance is severely limited by inefficient charge extraction at the interface. Using hybrid DFT calculations, we investigate carrier capture processes by oxygen vacancies (VO) in the experimentally observed (√3×√3)R30° reconstruction of the dominant (111) surface. Our results show that these VO are doubly ionized and that associated defects states strongly suppress electron transport. In particular, the excited electronic state of a singly charged VO plays a crucial role in the non-radiative electron capture process with a capture coefficient of about 10^-9 cm3/s and a lifetime of 0.04 ps, explaining the experimentally observed ultrafast carrier relaxation. These results highlight that engineering the surface VO chemistry will be a crucial step in optimizing Cu2O for photoelectrode applications.

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hybrid DFT Cu2O carrier capture surface reconstruction oxygen vacancies 2PPE SNSF CSCS

Version history:

2021.39 (version v1) [This version] Mar 05, 2021 DOI10.24435/materialscloud:rr-2n