THEORETICAL INVESTIGATION OF NITROGEN AND BORON DOPING EFFECTS ON THE ELECTRONIC AND OPTICAL PROPERTIES OF CERIA

Authors

  • Nguyen Hoang Hao Faculty of Chemistry, College of Education, Vinh University, Vinh city, Vietnam
  • Truong Thi Binh Giang Faculty of Chemistry, College of Education, Vinh University, Vinh city, Vietnam
  • Cao Hoang Minh Chau Faculty of Chemistry, College of Education, Vinh University, Vinh city, Vietnam
  • Nguyen Thi Kim Giang Faculty of Chemistry, Hanoi National University of Education, Hanoi city, Vietnam
  • Nguyen Thi Thu Ha Faculty of Chemistry, Hanoi National University of Education, Hanoi city, Vietnam

DOI:

https://doi.org/10.18173/2354-1059.2024-0023

Keywords:

CeO\(_2\), N doped CeO\(_2\), B doped CeO\(_2\)

Abstract

This study investigates the impact of nitrogen (N) and boron (B) doping on the electronic structure and optical properties of ceria (CeO2) using a combination of density functional theory plus U (DFT+U) and the GFN-xTB method. The calculations of electronic parameters and population analysis indicated that doping with N and B reduces the surface Lewis acidity of ceria, decreases the bandgap, and narrows the edges of the valence band and conduction band. These findings offer valuable insights into comprehending the photocatalytic performance of CeO2-based materials.

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Published

27-06-2024