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Structural and electronic properties of Cu4O3 (paramelaconite): the role of native impurities

Živković, Aleksandar ORCID:, Sheehama, Jacobina, Warwick, Michael E. A., Jones, Daniel R., Mitchel, Claire, Likius, Daniel, Uahengo, Veikko, Dzade, Nelson Y. ORCID:, Meenakshisundaram, Sankar ORCID:, Dunnill, Charles W. and de Leeuw, Nora H. ORCID: 2021. Structural and electronic properties of Cu4O3 (paramelaconite): the role of native impurities. Pure and Applied Chemistry 93 (10) , pp. 1229-1244. 10.1515/pac-2021-0114

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Hybrid density functional theory has been used to study the phase stability and formation of native point defects in Cu4O3. This intermediate copper oxide compound, also known as paramelaconite, was observed to be difficult to synthesize due to stabilization issues between mixed-valence Cu1+ and Cu2+ ions. The stability range of Cu4O3 was investigated and shown to be realized in an extremely narrow region of phase space, with Cu2O and CuO forming readily as competing impurity phases. The origin of p-type conductivity is confirmed to arise from specific intrinsic copper vacancies occurring on the 1+ site. Away from the outlined stability region, the dominant charge carriers become oxygen interstitials, impairing the conductivity by creating deep acceptor states in the electronic band gap region and driving the formation of alternative phases. This study further demonstrates the inadequacy of native defects as a source of n-type conductivity and complements existing experimental findings.

Item Type: Article
Date Type: Publication
Status: Published
Schools: Chemistry
Cardiff Catalysis Institute (CCI)
Advanced Research Computing @ Cardiff (ARCCA)
Publisher: International Union of Pure and Applied Chemistry
ISSN: 1365-3075
Funders: EPSRC
Date of First Compliant Deposit: 22 December 2021
Date of Acceptance: 14 June 2021
Last Modified: 13 Nov 2023 16:29

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