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

Jin Hua Luo, Qun Liu, Li Na Yang, Zhu Zhu Sun, Ze Sheng Li*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

35 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)70-75
Number of pages6
JournalComputational Materials Science
Volume82
DOIs
Publication statusPublished - 2014

Keywords

  • (Zr-Al)-codoped ZnO
  • First principles
  • Optical absorption
  • Oxygen vacancy
  • Zinc vacancy

Fingerprint

Dive into the research topics of 'First-principles study of electronic structure and optical properties of (Zr-Al)-codoped ZnO'. Together they form a unique fingerprint.

Cite this