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Comparative first-principles analysis of electronic and absorption calculations of mono- and co-doped ZnO with trivalent ions Gd+3 and Al+3
  • Ouahiba OUADAH,
  • Malika Dergal
Ouahiba OUADAH
Abou Bakr Belkaid University Tlemcen Faculty of Sciences
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Malika Dergal
Abou Bakr Belkaid University Tlemcen Faculty of Sciences
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Abstract

In this paper, the energitics, electronic and absorption properties analysis of ZnO doped and co-doped with trivalent ions Gd+3 and Al+3 have been performed using first-principles calculations with the hybrid functional theory. The results show that the energetic stability can be easily prepared the desirables Gd-, Al-doped and Gd/Al-codoped ZnO at O-rich conditions. In addition, the incorporation of Gd+3 and Al+3 into ZnO lattice creates shallow donor states around Fermi level in the conduction band minimum from mainly Al-3s and Gd-6s states, which offers good electronic properites with significant improvements for the Gd-doping compared to other dopants and pure ZnO. The results show that the absorption peaks of Al-doped and Gd/Al-codoped ZnO have a blue-shift compared with pure ZnO. However, the absorption of Gd/Al-codoped ZnO is slighly higher than that of pure and monodoped ZnO in the visible and infrared zone. Finally, these results confirm that trivalent ions doped-ZnO has n-type conductivity.

Peer review status:UNDER REVIEW

21 Apr 2021Submitted to International Journal of Quantum Chemistry
22 Apr 2021Assigned to Editor
22 Apr 2021Submission Checks Completed
28 Apr 2021Reviewer(s) Assigned
07 May 2021Review(s) Completed, Editorial Evaluation Pending