article · Scientific Reports
Perovskite materials with ABX3 structures are widely investigated for electronic and optoelectronic implementations because their band gaps can be adjusted using dopants. Barium titanate is an established perovskite variant recognised as an effective ultraviolet absorber with a band gap close to 3.2 electronvolts. A new sonochemical-assisted solid-phase technique enables the preparation of barium titanate thin films suitable for optoelectronic devices. Both nano-powders and glass-deposited thin films underwent physical, chemical, and optical characterisation. Alongside experimental synthesis, computational optical modelling spanned from atomistic density functional theory to thin film simulations via a finite difference time domain solver. To support repeatable analysis, the dispersion and extinction properties were mapped using Lorentz-Drude fitting parameters. This numerical approach closely matches experimental ultraviolet-visible spectroscopy measurements, achieving an average root-mean-square error of 1.44 per cent.
Perovskite thin films play a key role in developing advanced electronic and light-based hardware. Producing these materials through simpler chemical methods, paired with accurate digital simulation from atomic to macroscopic scales, allows designers to predict optical performance reliably. This synergy between synthesis and verified modelling reduces experimental uncertainty when integrating functional ultraviolet absorbers into emerging optoelectronic systems.
The work could enable more predictable fabrication of ultraviolet absorbers for optoelectronic device manufacturers and sensor developers. By establishing a sonochemical preparation method alongside verified simulation parameters, developers can design thin film coatings with minimal guesswork. However, the technology is at an early experimental and computational stage, demonstrated on laboratory glass substrates, requiring further testing before integration into commercial devices.
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Abstract ABX 3 perovskite-based materials have attracted research attention in various electronic and optoelectronic applications. The ability to tune the energy band gap through various dopants makes perovskites a potential candidate in many implementations. Among various perovskite materials, BaTiO 3 has shown great applicability as a robust UV absorber with an energy band gap of around 3.2 eV. Herein, we provide a new sonochemical-assisted solid-phase method for preparing BaTiO 3 thin films that optoelectronic devices can typically be used. BaTiO 3 nano-powder and the thin film deposited on a glass substrate were characterized using physicochemical and optical techniques. In addition, the work demonstrated a computational attempt to optically model the BaTiO 3 from the atomistic level using density functional theory to the thin film level using finite difference time domain Maxwell's equation solver. Seeking repeatability, the dispersion and the extinction behavior of the BaTiO 3 thin film have been modeled using Lorentz-Dude (LD) coefficients, where all fitting parameters are listed. A numerical model has been experimentally verified using the experimental UV–Vis spectrometer measurements, recording an average root-mean-square error of 1.44%.
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DOI: 10.1038/s41598-023-31652-2
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