First-Principles Investigation of Structural Stability, Electronic, and Optical Properties of V, Y-Doped, and (V, Y)-Codoped Monoclinic ZrO2

Document Type : Regular Article

Authors

1 Division of Materials Discovery (DEPM)-Unit of Research on Materials and Renewable Energies (URMER)-AbouBekrBelkaid University of Tlemcen (Algeria). High School in Electrical and Energetic Engineering ESGEE-Oran

2 Division of Materials Discovery (DEPM)-Unit of Research on Materials and Renewable Energies (URMER)-AbouBekrBelkaid University of Tlemcen (Algeria)

3 Laboratory of Catalysis and Synthesis in Organic Chemistry (LCSCO), University of Tlemcen, Imama, BP 119, 13000 Tlemcen, Algeria

10.22036/pcr.2023.416669.2419

Abstract

To enhance the electrical and optical properties of zirconium dioxide for industrial applications, we conducted a study investigating the influence of two transition metals on the characteristics of monoclinic ZrO2. The investigation involved the use of the plane-wave ultrasoft pseudopotential technique, which relies on first-principles density-functional theory (DFT). Our comprehensive analysis covered various aspects, including the assessment of structural parameters, elastic behavior, electronic structure, bonding properties, and optical characteristics of monoclinic ZrO2, along with its (V-Y)-doped and V, Y-codoped variations.
Our estimations of the structural properties and independent elastic constants of ZrO2 aligned well with previous research findings. To examine the electronic structure and bonding characteristics, we utilized densities of states and charge densities. Notably, the analysis of optoelectronic properties revealed that the addition of V and Y dopants led to a significant reduction in the band gap of ZrO2. This phenomenon is attributed to the appearance of impurity states linked to V and Y in the valence band's up spin. Moreover, the incorporation of V and Y separately or together into ZrO2 resulted in a remarkable increase in the refractive index and the generation of distinct absorption peaks within the visible range.

Graphical Abstract

First-Principles Investigation of Structural Stability, Electronic, and Optical Properties of V, Y-Doped, and (V, Y)-Codoped Monoclinic ZrO2

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Physical Chemistry Research
Volume 12, Issue 3 - Serial Number 43
September 2024
Pages 663-674

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History

  • Receive Date: 16 September 2023
  • Revise Date: 21 November 2023
  • Accept Date: 30 November 2023

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