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

Ahmed Elwadiya

doi:10.1007/s12596-025-02933-y

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

2025-10-01

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DOI：10.1007/s12596-025-02933-y

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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 angstrom and 4.39344 angstrom 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.

Keywords:

Density functional theory

DFT

Perovskite

Fluoroperovskites

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

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