article · Indonesian Journal of Chemistry
Theoretical modelling using density functional theory was carried out to predict the structural, electronic, mechanical, and optical properties of cubic barium-lithium halide perovskites containing fluorine, chlorine, bromine, or iodine. The calculations show that all four compounds form stable ionic crystals, with band gaps narrowing systematically from 6.62 electronvolts in the fluoride compound to 2.58 electronvolts in the iodide compound. Mechanical analysis confirms that all four materials are mechanically stable, but only the bromide and iodide variants show malleability. Optically, the entire group demonstrates low reflectivity alongside strong light absorption across the ultraviolet spectrum. Because of their ductility, the bromide and iodide variants appear particularly well suited for processing into flexible thin films for optical devices designed to operate under ultraviolet light.
Identifying new stable perovskite materials is crucial for expanding the capabilities of optical and electronic hardware. By showing that these specific halides efficiently capture ultraviolet light and that certain variants possess the mechanical flexibility needed for thin-film fabrication, computational screening guides laboratory researchers toward promising candidates before undertaking costly and time-consuming physical synthesis.
The findings are relevant to developers of ultraviolet photodetectors and optoelectronic devices, particularly those exploring thin-film manufacturing. The research sits at an early, purely theoretical stage based on computational modeling. Physical synthesis, stability testing under operational conditions, and device integration would all be required before commercial developers could incorporate these materials into practical products.
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This study reports for the first time the theoretical prediction of structural, electronic, elastic and optical properties of cubic BaLiCl3, BaLiBr3, and BaLiI3 perovskites. The corresponding properties of the well-known BaLiF3 are also theoretically investigated. Density Functional Theory (DFT) using the Generalized Gradient Approximation (GGA) was implemented within the Quantum Espresso package to investigate the properties of the perovskites. The results revealed that BaLiX3 (X = F, Cl, Br, and I) are in ionic crystal forms with optimized lattice parameters of 4.04, 4.90, 5.21, and 5.66 Å, respectively. The minor band gaps were found to be 6.62 eV (Γ→Γ), 4.29 eV (R→Γ), 3.50 eV (R→Γ), and 2.58 eV (R→Γ) for the respective compounds. The investigation of their elastic properties indicated that these perovskites are all mechanically stable, while only BaLiBr3 and BaLiI3 are malleable. Finally, the studied perovskites exhibit excellent optical properties, including low reflectivity and high absorption in the ultraviolet region. Hence, it is predicted that these perovskites are suitable for various optoelectronic applications involving absorption in the UV region. However, BaLiBr3 and BaLiI3 are more favorable than BaLiF3 and BaLiCl3 to be deposited as thin films due to their flexibility.
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DOI: 10.22146/ijc.83261
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