article · Journal of Computational Chemistry
This study systematically investigated the optoelectronic, elastic, and transport characteristics of Ba2XMoO6 (X=Zn, Cd) double perovskites, identifying them as promising candidates for energy applications. Mechanical stability was confirmed through elastic constants, revealing Ba2ZnMoO6 as brittle and Ba2CdMoO6 as ductile, both exhibiting strong covalent bonding. Electronic band structures showed band gaps of 2.81 eV and 2.98 eV, indicating their suitability for optoelectronic uses. Optical properties, including light absorption and refractive index, were analysed. Furthermore, thermoelectric characteristics were computed, demonstrating p-type behaviour with holes as majority carriers and an improved power factor and figure of merit at higher temperatures. These combined properties highlight their potential for energy harvesting.
This research explores new materials that can convert heat or light into electricity, or vice versa. Understanding their properties helps in developing more efficient and stable components for renewable energy systems, contributing to sustainable power generation and reduced energy waste. Such advancements are crucial for addressing global energy demands.
The identified optoelectronic and thermoelectric properties suggest these double perovskites could be used in energy harvesting devices, such as advanced solar cells or thermoelectric generators. Potential users include manufacturers of renewable energy technologies and specialised electronic components. This is early-stage research, focusing on characterising fundamental material properties, and further applied development would be needed to translate these findings into practical, near-market applications.
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Abstract The double perovskites are become the emerging aspirant to fulfill the demand of energy. Therefore, the optoelectronic, elastic and transport characteristics of Ba 2 XMoO 6 (X = Zn, Cd) are addressed systemically. The elastic constants show the mechanical stability. The nature of Ba 2 ZnMoO 6 is brittle and Ba 2 CdMoO 6 is ductile with large values of Debye temperature covalent bonding. The electronic band structures exhibit band gaps of 2.81 and 2.98 eV, which increase their importance for optoelectronic applications. The absorption of light energy, optical loss, refractive index, polarization of light energy are addressed in the energy range zero to 14 eV. Furthermore, thermoelectric characteristics are computed against chemical potentials at 300, 600, and 900 K. The chemical potential decides the p‐type nature, with holes as majority carriers. The increasing temperature increases the power factor and figure of merit. Therefore, the optoelectronic and thermoelectric characteristics reveals the importance of studied DPs for energy applications.
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DOI: 10.1002/jcc.27209
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