An insight into the electronic, optical and magnetic properties of CeO2-X (X=Al, Ga) materials for optoelectronic applications

M. Junaid Iqbal Khan*, Hafiza Saima Batool, Perveen Akhtar, Abid Latif, Javed Ahmad, M. Yousaf, Urva Gull, Imran Taj, Masood Yousaf, Juan Liu, Hamid Ullah, M. Waseem

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

2 Citations (Scopus)

Abstract

We investigate electronic, optical and magnetic properties of Al and Ga doped CeO2 using first principle calculations. In order to approximate exchange and correlation potential, Perdew-Burke-Ernzerhof (PBE) based generalized gradient approximation is used in Wien2k code. Spin-polarized calculations manifest non-magnetic nature of CeO2 while Al and Ga doped CeO2 points magnetic character with net magnetic moment of 3.09 μB and 2.03 μB, respectively. p-d hybridization with enormous influence of Ce 4f-, Al 3p- and Ga 3d-states is noted which tune electronic properties of selected materials. Optical absorption spectrum of pure CeO2 shows blueshift upon incorporation of impurities. Upon addition of impurities, significant reduction in band gap of CeO2 is noted. Improved absorption and conductivity along with decrease in reflectivity in the UV region embellish uses of these materials in the field of optoelectronics, photonics, solar, photocatalysis and spintronics.

Original languageEnglish
Article number107284
JournalSolid State Sciences
Volume143
DOIs
Publication statusPublished - Sept 2023

Keywords

  • Al/Ga doping
  • Cerium oxide (CeO)
  • Density of states (DOS)
  • Optical properties

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Iqbal Khan, M. J., Batool, H. S., Akhtar, P., Latif, A., Ahmad, J., Yousaf, M., Gull, U., Taj, I., Yousaf, M., Liu, J., Ullah, H., & Waseem, M. (2023). An insight into the electronic, optical and magnetic properties of CeO2-X (X=Al, Ga) materials for optoelectronic applications. Solid State Sciences, 143, Article 107284. https://doi.org/10.1016/j.solidstatesciences.2023.107284