Published September 11, 2019 | Version v1
Dataset Open

Dopant discovery in cuprous iodide

  • 1. University of Basel, Klingelbergstrasse 82, 4056 Basel, Basel, Switzerland.
  • 2. Institut für Festkörpertheorie und -optik, Friedrich-Schiller-Universität Jena, Max-Wien-Platz 1, 07743 Jena, Germany.
  • 3. Institut für Physik, Martin-Luther-Universität Halle-Wittenberg, D-06099 Halle, Germany.

* Contact person

Description

Computational data to support an extensive study of prospective dopants in the zinc blende (gamma) phase of cuprous iodide. This phase of CuI holds the current record hole conductivity for intrinsic transparent p-type semiconductors. In the corresponding scientific article, a high-throughput approach was employed to systematically explore strategies for enhancing CuI further by impurity incorporation. Our objectives were to identify a practical approach for increasing hole conductivity in CuI thin films and to explore the possibility for ambivalent doping. A total of 64 chemical elements was investigated. This materials cloud record contains all optimized defective structures for Cu and I substitutional sites, calculation settings and some of the output (LOCPOT files, required for electrostatic correction calculations are not included due to their large size). Chalcogen elements were found to display acceptor character when substituting iodine. Further eight impurities suitable for n-type doping were also discovered. Unfortunately, our work further revealed that donor doping is hindered by compensating native defects.

Files

File preview

files_description.md

All files

Files (2.3 GiB)

Name Size
md5:971a28401a0ca808cfa4a27b0616726d
376 Bytes Preview Download
md5:2a8684be68677d1fdfb295e06303508a
2.0 GiB Download
md5:446efcde7a1fbfe37dcbd6cad439d260
276.5 MiB Download
md5:526755cc93213c3eb0c651d9a1a6e216
1.7 KiB Preview Download

References

Journal reference (An article discussing the data uploaded, in the context of enhancing the transparent-conductivity behavior for p-type CuI, and considering the possibility of n-type doping this material.)
Grauzinyte, M., Botti, S., Marques, M. A., Goedecker, S., Flores-Livas, J. A. Phys. Chem. Chem. Phys., 2019., doi: 10.1039/C9CP02711D

Journal reference (An article discussing the data uploaded, in the context of enhancing the transparent-conductivity behavior for p-type CuI, and considering the possibility of n-type doping this material.)
Grauzinyte, M., Botti, S., Marques, M. A., Goedecker, S., Flores-Livas, J. A. Phys. Chem. Chem. Phys., 2019.