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Optical and Quantum Electronics
Erschienen in: Optical and Quantum Electronics 5/2024

01.05.2024

Insight into the physical properties of lead-free Chloroperovskites GaXCl3 (X = Be, Ca) compounds: probed by DFT

verfasst von: Zaryab Khan, Saima Naz Khan, Mudasser Husain, Nasir Rahman, Vineet Tirth, Muawya Elhadi, Ahmed Azzouz-Rached, Wasi Ullah, Muhammad Uzair, Samah Al-Qaisi, Aurangzeb Khan, Afraa Alotaibi

Erschienen in: Optical and Quantum Electronics | Ausgabe 5/2024

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Abstract

This research employs the FP-LAPW approach within density functional theory to investigate the structural, optical, electronic, and elastic features of GaXCl3 (X = Be, Ca) chloroperovskites. The computational analysis, incorporating Birch Murnaghan curve optimization for structural stability and IRelast for elastic constants, affirms the anisotropic, ductile, and mechanically stable nature of both GaBeCl3 and GaCaCl3. Electronic characteristics are examined using the Tb-mBJ potential, revealing GaBeCl3 as semiconducting with a 3.03 eV direct band gap (M-Γ) and GaCaCl3 as insulating with a 4.90 eV direct band gap (X–X). Total and partial densities of states (TDOS and PDOS) provide insights into the contributions of elemental states to the band structure. Optical features explored up to 13 eV emphasize significant peaks in the spectra based on observed electronic structures. These findings contribute to a more thorough comprehension of the physical characteristics of chloroperovskites based on Gallium, paving the way for their utilization in optoelectronic devices and as insulating materials.
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Metadaten
Titel
Insight into the physical properties of lead-free Chloroperovskites GaXCl3 (X = Be, Ca) compounds: probed by DFT
verfasst von
Zaryab Khan
Saima Naz Khan
Mudasser Husain
Nasir Rahman
Vineet Tirth
Muawya Elhadi
Ahmed Azzouz-Rached
Wasi Ullah
Muhammad Uzair
Samah Al-Qaisi
Aurangzeb Khan
Afraa Alotaibi
Publikationsdatum
01.05.2024
Verlag
Springer US
Erschienen in
Optical and Quantum Electronics / Ausgabe 5/2024
Print ISSN: 0306-8919
Elektronische ISSN: 1572-817X
DOI
https://doi.org/10.1007/s11082-024-06345-3

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