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arXiv · 2009.06273

Stable ordered phases of cuprous iodide with complexes of copper vacancies

Stefan Jaschik·Mário R. G. Marques·Michael Seifert·Claudia Rödl·Silvana Botti·Miguel A. L. Marques
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Abstract

We perform an exhaustive theoretical study of the phase diagram of Cu-I binaries, focusing on Cu-poor compositions, relevant for p-type transparent conduction. We find that the interaction between neighboring Cu vacancies is the determining factor that stabilizes non-stoichiometric zincblende phases. This interaction leads to defect complexes where Cu vacancies align preferentially along the [100] crystallographic direction. It turns out that these defect complexes have an important influence on hole conductivity, as they lead to dispersive conducting $p$-states that extend up to around 0.8 eV above the Fermi level. We furthermore observe a characteristic peak in the density of electronic states, which could provide an experimental signature for this type of defect complexes.

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Stefan Jaschik, Mário R. G. Marques, Michael Seifert, Claudia Rödl, Silvana Botti, Miguel A. L. Marques. 2020-09-14. Stable ordered phases of cuprous iodide with complexes of copper vacancies. https://doi.org/10.1021/acs.chemmater.9b01834

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