Scholarlink

<p>This research investigates the structural, electronic, and optical characteristics of two cubic LiXF<sub>3</sub> perovskites LiZnF<sub>3</sub> and LiCdF<sub>3</sub> utilizing density functional theory (DFT) with generalized gradient approximation (GGA) functional. The calculated lattice constant values were found to be 4.136237 Å and 4.39344 Å for LiZnF<sub>3</sub> and LiCdF<sub>3</sub> respectively. The band gap values were determined to be 3.83&#xa0;eV for LiZnF<sub>3</sub> and 3.44&#xa0;eV for LiCdF<sub>3</sub>. Additionally, the optical properties were elucidated through the calculation of the absorption coefficient, reflectivity, dielectric function, and refractive index, providing insights into the material potential for optoelectronic applications. This comprehensive study enhances the understanding of these perovskites and paves the way for future research and applications in advanced materials.</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

Innovative utilizing of density functional theory (DFT) for investigation of optoelectronics characteristics of LiXF3 (X = Zn, Cd)

  • 期刊论文

  • 发表日期：

    2025年10月10日

查看全文
  • Ahmed Elwadiya,
  • Malek G. Daher,
  • Naser M. Ahmed,
  • Ammar Armghan,
  • Shobhit K. Patel

摘要

This research investigates the structural, electronic, and optical characteristics of two cubic LiXF3 perovskites LiZnF3 and LiCdF3 utilizing density functional theory (DFT) with generalized gradient approximation (GGA) functional. The calculated lattice constant values were found to be 4.136237 Å and 4.39344 Å for LiZnF3 and LiCdF3 respectively. The band gap values were determined to be 3.83 eV for LiZnF3 and 3.44 eV for LiCdF3. Additionally, the optical properties were elucidated through the calculation of the absorption coefficient, reflectivity, dielectric function, and refractive index, providing insights into the material potential for optoelectronic applications. This comprehensive study enhances the understanding of these perovskites and paves the way for future research and applications in advanced materials.