Effect of Ni/Co doping on the electronic properties of zinc oxide: Density functional theory calculations

Authors

  • Christian Loer Llemit ⋅ PH Institute of Mathematical Sciences and Physics, University of the Philippines Los Baños and National Institute of Physics, University of the Philippines Diliman
  • Efraem C. Larenio ⋅ PH Institute of Mathematical Sciences and Physics, University of the Philippines Los Baños
  • Isaiah Irvin Cortez ⋅ PH Institute of Mathematical Sciences and Physics, University of the Philippines Los Baños
  • Keito Shinohara ⋅ JP Institute of Laser Engineering, Osaka University
  • Melvin John Empizo ⋅ JP Institute of Laser Engineering, Osaka University
  • Kohei Yamanoi ⋅ JP Institute of Laser Engineering, Osaka University
  • Nobuhiko Sarukura ⋅ JP Institute of Laser Engineering, Osaka University
  • Alexandra Santos-Putungan ⋅ PH Institute of Mathematical Sciences and Physics, University of the Philippines Los Baños

Abstract

We investigated the effects of Ni and Co doping on zinc oxide (ZnO) properties using density functional theory (DFT). The findings reveal that dopants induce a ferromagnetic behavior in ZnO and lead to a reduction in the band gap, with Ni demonstrating the most significant reduction from 3.1 eV to 2.6 eV. Furthermore, it has been shown that bond lengths between the atoms Ni-O and Co-O are shorter than the ZnO bond length in the pristine structure. These results expand the potential applications of ZnO in fields like spintronics and electronics, highlighting the importance of dopant incorporation for tailoring ZnO properties. Further research is needed to optimize Ni and Co-doped ZnO for practical applications.

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Article ID

SPP-2023-3F-05

Section

Condensed Matter Physics and Materials Science

Published

2023-07-09

How to Cite

[1]
CL Llemit, EC Larenio, II Cortez, K Shinohara, MJ Empizo, K Yamanoi, N Sarukura, and A Santos-Putungan, Effect of Ni/Co doping on the electronic properties of zinc oxide: Density functional theory calculations, Proceedings of the Samahang Pisika ng Pilipinas 41, SPP-2023-3F-05 (2023). URL: https://proceedings.spp-online.org/article/view/SPP-2023-3F-05.