The search is on for novel p-type transparent conducting oxide (TCO) materials, with Cu₂O derived materials currently leading candidates. As part of the "Novel Advanced Transparent Conducting Oxides" (NATCO) project, we are using first principles density functional theory (DFT) to study the properties of Cu₂O derived materials, with the aim of using the resulting band gap and computed effective hole masses to screen potential candidate p-type TCO materials. Before investigating TCO candidates, it is necessary to understand the properties of Cu₂O, the origin of the electronic structure and the p-type character of Cu₂O, which provide important insights for investigating more complex Cu₂O derived materials. In this talk, we present DFT calculations of stoichiometric Cu₂O and Cu₂O with Cu and O vacancy defects. From these calculations, we find the following (i) the small band gap in Cu₂O arises from the Cu-Cu interactions in Cu₂O, (ii) Cu vacancies have a significantly smaller formation energy than O vacancies, (iii) at finite temperature and pressure, Cu vacancies will form spontaneously, while O vacancies have a much larger formation energy and will not dope Cu₂O n-type or compensate holes (iv) neutral Cu vacancies are the origin of the p-type character of Cu₂O, leading to the formation of hole states 0.2 eV above the valence band. The implications of these results for candidate TCO materials are discussed.

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