Evolutionary Algorithm-Based Crystal Structure Prediction of CuxZnyOz Ternary Oxides

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Journal Title
Journal ISSN
Volume Title
A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
Date
2023-08-10
Major/Subject
Mcode
Degree programme
Language
en
Pages
13
Series
Molecules, Volume 28, issue 16
Abstract
Binary zinc(II) oxide (ZnO) and copper(II) oxide (CuO) are used in a number of applications, including optoelectronic and semiconductor applications. However, no crystal structures have been reported for ternary Cu-Zn-O oxides. In that context, we investigated the structural characteristics and thermodynamics of CuxZnyOz ternary oxides to map their experimental feasibility. We combined evolutionary crystal structure prediction and quantum chemical methods to investigate potential CuxZnyOz ternary oxides. The USPEX algorithm and density functional theory were used to screen over 4000 crystal structures with different stoichiometries. When comparing compositions with non-magnetic CuI ions, magnetic CuII ions, and mixed CuI-CuII compositions, the magnetic Cu2Zn2O4 system is thermodynamically the most favorable. At ambient pressures, the thermodynamically most favorable ternary crystal structure is still 2.8 kJ/mol per atom higher in Gibbs free energy compared to experimentally known binary phases. The results suggest that thermodynamics of the hypothetical CuxZnyOz ternary oxides should also be evaluated at high pressures. The predicted ternary materials are indirect band gap semiconductors.
Description
Publisher Copyright: © 2023 by the authors.
Keywords
copper oxides, crystal structure prediction, density functional theory, evolutionary algorithms, ternary oxides, zinc oxides
Other note
Citation
Kuklin , M S & Karttunen , A J 2023 , ' Evolutionary Algorithm-Based Crystal Structure Prediction of Cu x Zn y O z Ternary Oxides ' , Molecules , vol. 28 , no. 16 , 5986 . https://doi.org/10.3390/molecules28165986