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01.02.2024

Investigating the structural, elastic, and optoelectronic properties of LiXF₃ (X = Cd, Hg) using the DFT approach for high-energy applications

verfasst von: Aiman Jehan, Mudasser Husain, Nasir Rahman, Vineet Tirth, Nourreddine Sfina, Muawya Elhadi, Saima Ahmad Shah, Ahmed Azzouz-Rached, Muhammad Uzair, Aurangzeb Khan, Saima Naz Khan

Erschienen in: Optical and Quantum Electronics | Ausgabe 2/2024

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Abstract

Fluoroperovskites, a subgroup of perovskite materials, have gained substantial scientific interest due to their outstanding optoelectronic properties and potential applications in electronic devices, such as solar cells, LEDs, and transistors. These unique properties originate from the crystal structure, enabling adaptable bandgap engineering. This paper investigates the structural, elastic, electronic, and optical properties of LiXF₃ (X = Cd, Hg) using Density Functional Theory in WIEN2K. The stable cubic nature of LiCdF3 and LiHgF₃ with lattice constants of 4.396 Å and 4.560 Å, respectively, is revealed. Elastic property analysis confirms mechanical equilibrium and ductility, while band structure calculations indicate indirect band gaps of 2.64 eV and 3.38 eV for LiCdF₃ and LiHgF₃, respectively, from (M − Γ). Optical properties within a 15 eV range are correlated with the electronic structure, providing a comprehensive understanding of Li-based fluoroperovskites' physical attributes.

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Titel: Investigating the structural, elastic, and optoelectronic properties of LiXF3 (X = Cd, Hg) using the DFT approach for high-energy applications
verfasst von: Aiman Jehan
Mudasser Husain
Nasir Rahman
Vineet Tirth
Nourreddine Sfina
Muawya Elhadi
Saima Ahmad Shah
Ahmed Azzouz-Rached
Muhammad Uzair
Aurangzeb Khan
Saima Naz Khan
Publikationsdatum: 01.02.2024
Verlag: Springer US
Erschienen in: Optical and Quantum Electronics / Ausgabe 2/2024
Print ISSN: 0306-8919
Elektronische ISSN: 1572-817X
DOI: https://doi.org/10.1007/s11082-023-05750-4

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