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Understanding the role of oxygen-vacancy defects in Cu₂O(111) from first-principle calculations

Nanchen Dongfang1*, Marcella Iannuzzi1*, Yasmine Al-Hamdani2*

1 Institut Chemie, University of Zurich, CH-8057 Zurich, Switzerland

2 Department of Earth Sciences, University College London, London WC1E 6BT, United Kingdom

* Corresponding authors emails: nanchen.dongfang@chem.uzh.ch, marcella.iannuzzi@chem.uzh.ch, y.al-hamdani@ucl.ac.uk
DOI10.24435/materialscloud:3z-bk [version v1]

Publication date: Jan 15, 2024

How to cite this record

Nanchen Dongfang, Marcella Iannuzzi, Yasmine Al-Hamdani, Understanding the role of oxygen-vacancy defects in Cu₂O(111) from first-principle calculations, Materials Cloud Archive 2024.9 (2024), https://doi.org/10.24435/materialscloud:3z-bk


The presence of defects, such as copper and oxygen vacancies, in cuprous oxide films determines their characteristic carrier conductivity and consequently their application as semiconducting systems. There are still open questions on the induced electronic re-distribution, including the formation of polarons. Indeed, to accurately reproduce the structural and electronic properties at the cuprous oxide surface, very large slab models and theoretical approaches that go beyond the standard generalized gradient corrected density functional theory are needed. In this work we investigate oxygen vacancies formed in proximity of a reconstructed Cu₂O(111) surface, where the outermost unsaturated copper atoms are removed, thus forming non-stoichiometric surface layers with copper vacancies. We address simultaneously surface and bulk properties by modelling a thick and symmetric slab, to find that hybrid exchange-correlation functionals are needed to describe the oxygen vacancy in this system. Our simulations show that the formation of oxygen vacancies is favoured in the sub-surface layer. Moreover, the oxygen vacancy leads to a splitting and left-shift of the shallow hole states in the gap, which are associated with the deficiency of copper at the surface. These findings suggest that surface electronic structure and reactivity are sensitive to the presence of oxygen vacancies, also when the latter are formed deeper within the film.

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Cu2O oxygen-vacancy defects hybrid-DFT

Version history:

2024.9 (version v1) [This version] Jan 15, 2024 DOI10.24435/materialscloud:3z-bk