Published August 20, 2021 | Version v1
Dataset Open

First-principles and experimental characterization of the electronic and optical properties of CaS and CaO

  • 1. Université catholique de Louvain, Institute of Condensed Matter and Nanosciences, NAPS Chemin des étoiles 8, bte L07.03.01, B-1348 Louvain-la-Neuve, Belgium
  • 2. CERDECAM, Institut Supérieur Industriel ECAM, Promenade de l'Alma 50, B-1200 Bruxelles, Belgium
  • 3. LumiLab, Ghent University, Krijgslaan 281-S1, 9000 Gent, Belgium
  • 4. Mitsubishi Chemical Group, Science and Technology Research Center, Inc., 1000, Kamoshida-cho, Aoba-ku, Yokohama 227-8502, Japan

* Contact person

Description

Doped alkaline-earth chalcogenides are interesting photoluminescent materials for opto-electronic applications. It is crucial to have an extended knowledge about the undoped bulk CaS and CaO since all the excited state properties of the doped material heavily depend on it. In this work we investigate the structural parameters, electronic band structures, macroscopic dielectric constants and absorption spectra for CaS and CaO compounds. Their quasi-particle band structure in the GW approximation yields a value of 4.28 eV and 6.02 eV for the indirect theoretical particle gap of CaS and CaO, respectively. The imaginary part of the macroscopic dielectric function e(omega) is computed including excitonic effects through the Bethe–Salpeter equation. The onset of absorption is within 0.1 eV of the experimental one and the calculated spectrum shows a qualitative agreement with experiment. Our computed exciton binding energies are 0.27 eV and 0.40 eV for CaS and CaO, respectively.

Files

File preview

files_description.md

All files

Files (27.5 MiB)

Name Size
md5:c0d9b79adfd62e502ef12c6f1b534d5a
251 Bytes Preview Download
md5:080c6646c69082510b67860d390d01de
27.5 MiB Download
md5:ff8b21be5349b19fd0d80d1980db0c5a
1.3 KiB Preview Download

References

Journal reference (Paper in which the method is described)
S. Poncé, B. Bertrand, P.F. Smet, D. Poelman, M. Mikami, and X. Gonze, Optical Materials 35, 1477 (2013), doi: 10.1016/j.optmat.2013.03.001

Journal reference (Paper in which the method is described)
S. Poncé, B. Bertrand, P.F. Smet, D. Poelman, M. Mikami, and X. Gonze, Optical Materials 35, 1477 (2013)