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Band Structure Engineering and Optical Properties of Pristine and Doped Monoclinic Zirconia (m-ZrO₂): Density Functional Theory Theoretical Prospective.

ABSTRACT: Recently, monoclinic ZrO₂ has received great technological importance because of its remarkable dielectric properties, high chemical stability, and high melting point. Herein, we introduce first-principles calculations using the Hubbard approach (DFT + U) to study the effects of doping with Nb and W on the electronic and optical properties of pristine ZrO₂. The introduction of dopant atoms into the pristine crystal structure led to the displacement of the bandgap edges and reallocation of the Fermi level. The valence band maximum (VBM) shifted upward, resulting in band gap tightening from 5.79 to 0.89 for ZrO₂: Nb and to 1.33 eV for ZrO₂: W. The optical absorption of doped crystals extended into the visible and near-infrared regions. Parti

SUBMITTER: Khattab ER

PROVIDER: S-EPMC8582270 | biostudies-literature | 2021 Nov

REPOSITORIES: biostudies-literature

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Band Structure Engineering and Optical Properties of Pristine and Doped Monoclinic Zirconia (m-ZrO₂): Density Functional Theory Theoretical Prospective.

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Band Structure Engineering and Optical Properties of Pristine and Doped Monoclinic Zirconia (m-ZrO2): Density Functional Theory Theoretical Prospective.

OmicsDI is part of the ELIXIR infrastructure

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Band Structure Engineering and Optical Properties of Pristine and Doped Monoclinic Zirconia (m-ZrO₂): Density Functional Theory Theoretical Prospective.