Disentangling photoexcitation and photoluminescence processes in defective MgO

Christian Vorwerk and Giulia Galli
Phys. Rev. Materials 7, 033801 – Published 28 March 2023
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Abstract

Oxygen vacancies are ubiquitous in oxides and strongly influence the material's electronic structure and catalytic and transport properties. Here we focus on a seemingly simple defective oxide, MgO, and on the electronic properties of oxygen vacancies, which remain controversial in spite of numerous studies. We present an ab initio investigation of the photoexcitation and photoionization process of these defects, using a newly developed embedding Bethe-Salpeter equation approach, implemented in the WEST code. We find absorption and emission energies in good agreement with experiments. Our results provide a detailed, microscopic understanding of the absorption and emission processes of the neutral and positively charged oxygen vacancy, reconciling different views present in the chemistry and condensed-matter physics communities.

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  • Received 20 January 2023
  • Accepted 24 February 2023

DOI:https://doi.org/10.1103/PhysRevMaterials.7.033801

©2023 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

Christian Vorwerk*

  • Pritzker School of Molecular Engineering, University of Chicago, Chicago, Illinois 60637, USA

Giulia Galli

  • Pritzker School of Molecular Engineering and Department of Chemistry, University of Chicago, Chicago, Illinois 60637, USA and Materials Science Division and Center for Molecular Engineering, Argonne National Laboratory, Lemont, Illinois 60439, USA

  • *vorwerk@uchicago.edu
  • gagalli@uchicago.edu

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Issue

Vol. 7, Iss. 3 — March 2023

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