Regensburg 2019 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 20: Poster Monday: Electronic Structure

O 20.1: Poster

Montag, 1. April 2019, 17:45–20:00, Poster F

CuI as Potential p-type Transparent Conductor: Electronic and Optical Properties from First Principles — •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. However, a detailed theoretical understanding of the optical properties of CuI is still missing.

We use density-functional theory and many-body perturbation theory to study the structural, elastic, electronic, and optical properties of CuI in the zincblende structure (also known as the room-temperature γ phase). We have calculated key quantities of its electronic structure, in particular the band gap, effective electron and hole masses, and spin-orbit-coupling induced band splittings and compare them to available experimental values. Furthermore, we explore the optical absorption properties in the vicinity of the band gap heading towards the inclusion of excitonic effects.