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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 52: Functional semiconductors for renewable energy solutions II (joint session HL/CPP)

CPP 52.6: Vortrag

Dienstag, 17. März 2020, 15:15–15:30, POT 151

Impact of p-doping on the electronic and optical properties of copper iodide — •Michael Seifert, Claudia Rödl, and Silvana Botti — Institut für Festkörpertheorie und -optik, Friedrich-Schiller-Universität Jena, Max-Wien-Platz 1, 07743 Jena, Germany

The lack of viable p-type transparent conductors represents a critical bottleneck for future transparent electronics. CuI, with its direct band gap of 3.1 eV and its demonstrated p-type conductivity, is a promising candidate for such a material. Recently, it has raised significant renewed interest due to the production of transparent conducting bipolar CuI/ZnO heterostructure diodes, its applications as hole collection layer in organic electronics, or as promising candidate for a flexible, transparent thermoelectric material.

The possibility to enhance and tune key properties of the material is a major step towards potential technological applications. One ansatz to achieve this is substitutional doping. In a recent study by Graužinytė et al., PCCP 21, 18839 (2019), the chalcogen elements have been identified as promising candidates for p-type doping of CuI, due to thermodynamically accessible transition levels to a hole-generating charge state (q=−1). Here, the effect of such p-doping on the electronic structure and absorption spectrum is explored in the framework of density-functional theory and the properties of the doped material are compared to those of pristine CuI.