First-principles study of electronic structure and optical properties of (Zr–Al)-codoped ZnO AITranslate

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DOI：https://doi.org/10.1016/j.commatsci.2013.09.021

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Highlights • We study the electronic structure and optical properties of (Zr–Al)-codoped ZnO. • (Zr–Al)-codoped ZnO may enhance the visible-light photocatalytic ability. • Oxygen vacancy can improve the photocatalytic activity of (Zr–Al) codoped ZnO. • Zinc vacancy has weak effect on the absorption spectrum of (Zr–Al) codoped ZnO. The Heyd–Scuseria–Ernzerhof (HSE) hybrid density functional was used to investigate the electronic structure and optical properties of (Zr–Al)-codoped ZnO. The calculated results show that the formation energy of (Zr–Al)-codoped ZnO is low, indicating that it is the energetically favorable structure and the first absorption peak of optical absorption spectra for (Zr–Al)-codoped ZnO has a red-shift compared with pure ZnO, which may lead to the improvement on the visible-light photocatalytic ability. The zinc and oxygen vacancies introduced by (Zr–Al)-codoped ZnO have also been investigated. Through analysis the main absorption peaks of the imaginary part of the dielectric function on polarization vectors perpendicular or parallel to the Z axis, we think that oxygen vacancy introduced by (Zr–Al) codoping can also improve the visible-light photocatalytic ability and zinc vacancy has weak effect to enhance the optical photocatalytic ability compared with (Zr–Al)-codoped ZnO. Graphical abstract Download : Download full-size image