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To explore quasiparticle (QP) energy gaps and photoabsorption spectra of rutile TiO2 with nonmagnetic transition metal (Zr, Mo, Zn, Cd) impurities, we conducted a 𝛤-point only 𝐺𝑊 + Bethe–Salpeter equation (BSE) calculation on a 72 (or 71) atom supercell. Our findings reveal that Zn and Cd impurities must coexist, at least partly, with oxygen vacancies to maintain charge neutrality.
Among the systems considered, Mo, Zn, or Cd doped rutile TiO2 may exhibit optical absorption and catalytic activity under visible light. The resulting QP energy gaps and photoabsorption energies (PAEs) are fairly in good agreement with both experimental and theoretical data currently available. The necessary conditions for the applicability of the 𝛤-point only approach in the 𝐺𝑊 + BSE framework were found to be: (1) The 𝛤-point only 𝐺𝑊 calculation should reproduce a reasonable band gap. (2) The ‘superficial’ exciton binding energy must be positive or marginally negative. (3) The ‘real’ exciton binding energy should be positive, even if it is exceptionally small.

Rights:

• Creative Commons BY Attribution 4.0 International
  

Keyword: Titania, First principles, Photoabsorption spectra, Quasiparticle, Many-body perturbation theory, k-point sampling

Date published: 2024-11-07

Publisher: Elsevier BV

Journal:

• Computational Condensed Matter (ISSN: 23522143) vol. 41 e00977

Funding:

Manuscript type: Publisher's version (Version of record)

MDR DOI:

First published URL: https://doi.org/10.1016/j.cocom.2024.e00977

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Updated at: 2024-11-30 16:30:34 +0900

Published on MDR: 2024-11-30 16:30:35 +0900