Berlin 2024 – scientific programme
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HL: Fachverband Halbleiterphysik
HL 13: Poster I
HL 13.48: Poster
Monday, March 18, 2024, 15:00–18:00, Poster E
Investigating the stability and electronic properties of CuI (111) polar surfaces — •Preeti Sharma1, Silvana Botti1,2, and Tomáš Rauch1 — 1Institut für Festkörpertheorie und -optik, Friedrich-Schiller-Universität Jena, Germany — 2Research Center Future Energy Materials and Systems of the Research Alliance Ruhr, Faculty of Physics and ICAMS, Ruhr University Bochum, Germany
In recent years, CuI has drawn the attention of many researchers as a most suitable p-type transparent conducting material (TCM) due to its large band gap (3.1 eV), large exciton binding energy (62 meV), and high carrier mobility. Because of these properties, CuI thin films are proposed as prominent candidates for optoelectronics devices such as solar cells, light-emitting diodes, etc. It is crucial to understand the surface properties, like, surface reconstruction, surface energy, and band structure for the development of CuI-based devices. Here, we investigated the stability and electronic properties of Cu-terminated and I-terminated (111) polar surfaces using first principles. A standard slab method cannot be used to calculate the surface energies for polar surfaces. Therefore, we used the wedge structure model and evaluated surface energy for one polar surface without involving its associated surfaces.
Keywords: p-type TCM; first principles; surface reconstruction; surface energy