Scholarlink

<p>Cu-based delafossite compounds AlXO₂ (X = Cu, Eu, Er) have emerged as technologically important materials for optoelectronic applications due to their unique combination of p-type conductivity and tunable electronic properties. Our comprehensive investigation reveals that these materials exhibit small direct band gaps ranging from 1.2 to 1.8 eV, ideal for solar energy conversion. First-principles calculations demonstrate strong p-d hybridization, characterized by exchange constants N₀β = − 0.19, − 0.12, − 0.14 and N₀α = 0.16, 0.24, 0.31 for Cu, Eu, and Er variants, respectively, indicating dominant exchange field contributions to their magnetic behavior. Optical property analysis in the 0–14 eV range shows significant anisotropy in absorption coefficients and dielectric functions, with notable birefringence effects. Remarkably, these materials demonstrate hydrogen storage capacities of 4.5–5.48 wt%, while thermoelectric calculations predict a figure of merit (ZT) of 0.55 at 600 K. The synergistic combination of favorable optoelectronic properties, magnetic tunability, and energy storage capabilities positions these delafossites as promising candidates for next-generation photovoltaic, spintronic, and energy storage applications. These findings provide fundamental insights into structure–property relationships in ternary oxides while demonstrating their potential for multifunctional device applications.</p>

错误：搜索内容不能为空，请输入英文关键词
错误：关键词超出字数限制，请精简
高级检索

Multifunctional Properties of Rare Earth Doped AlXO₂ Delafossites for Energy Applications

  • 期刊论文

  • 发表日期：

    2025年9月1日

查看全文
  • N. M. A. Hadia,
  • Meshal Alzaid,
  • M. F. Hasaneen,
  • W. S. Mohamed,
  • Muhammad Irfan,
  • Emad M. Ahmed,
  • Hesham M. H. Zakaly

摘要

Cu-based delafossite compounds AlXO₂ (X = Cu, Eu, Er) have emerged as technologically important materials for optoelectronic applications due to their unique combination of p-type conductivity and tunable electronic properties. Our comprehensive investigation reveals that these materials exhibit small direct band gaps ranging from 1.2 to 1.8 eV, ideal for solar energy conversion. First-principles calculations demonstrate strong p-d hybridization, characterized by exchange constants N₀β = − 0.19, − 0.12, − 0.14 and N₀α = 0.16, 0.24, 0.31 for Cu, Eu, and Er variants, respectively, indicating dominant exchange field contributions to their magnetic behavior. Optical property analysis in the 0–14 eV range shows significant anisotropy in absorption coefficients and dielectric functions, with notable birefringence effects. Remarkably, these materials demonstrate hydrogen storage capacities of 4.5–5.48 wt%, while thermoelectric calculations predict a figure of merit (ZT) of 0.55 at 600 K. The synergistic combination of favorable optoelectronic properties, magnetic tunability, and energy storage capabilities positions these delafossites as promising candidates for next-generation photovoltaic, spintronic, and energy storage applications. These findings provide fundamental insights into structure–property relationships in ternary oxides while demonstrating their potential for multifunctional device applications.