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<p>The electronic and optical properties of the LiV<sub>3</sub>O<sub>8</sub> compound have been investigated using first-principles simulations within the density functional theory (DFT) framework. This promising material could be advantageous for battery applications. To better describe its semiconducting character, the Hubbard U correction combined with the generalized gradient approximation (GGA) was employed. Furthermore, the GGA+U approach provides an effective description of the electronic structure arising from the strong localization of 3d electrons in transition metals such as vanadium. The electronic structure results revealed that LiV<sub>3</sub>O<sub>8</sub> exhibits a semiconducting behavior with a band gap located in the visible spectrum. Additionally, the optoelectronic properties of LiV<sub>3</sub>O<sub>8</sub>, including the optical absorption and reflectivity spectra, were computed, revealing an optical anisotropy in the low-energy range up to 12.5 eV. The optical absorption results further illustrated that the threshold light absorption occurs in the visible region, indicating potential applications in optoelectronic devices.</p>

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Electronic Properties and Optical Anisotropy of LiV3O8 Compound: Density Functional Theory Insight

  • 期刊论文

  • 发表日期：

    2026年1月19日

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  • A. K. Kushwaha,
  • J. Al-Otaibi,
  • Z. I. Y. Booq,
  • F. Barakat,
  • H. Alshehri,
  • G. Alsowygh,
  • A. Laref,
  • Fridolin Tchangnwa Nya,
  • Shahariar Chowdhury

摘要

The electronic and optical properties of the LiV3O8 compound have been investigated using first-principles simulations within the density functional theory (DFT) framework. This promising material could be advantageous for battery applications. To better describe its semiconducting character, the Hubbard U correction combined with the generalized gradient approximation (GGA) was employed. Furthermore, the GGA+U approach provides an effective description of the electronic structure arising from the strong localization of 3d electrons in transition metals such as vanadium. The electronic structure results revealed that LiV3O8 exhibits a semiconducting behavior with a band gap located in the visible spectrum. Additionally, the optoelectronic properties of LiV3O8, including the optical absorption and reflectivity spectra, were computed, revealing an optical anisotropy in the low-energy range up to 12.5 eV. The optical absorption results further illustrated that the threshold light absorption occurs in the visible region, indicating potential applications in optoelectronic devices.