article · Journal of Computational Chemistry
Lead-free double perovskites offer promising options for clean energy generation in transport and optoelectronic applications. First-principle computational modelling reveals the structural, mechanical, optical, and thermoelectric properties of two such materials, Rb2TlAgF6 and Cs2TlAgF6. Both compounds are stable in the cubic phase, display ductile mechanical behaviour, and possess high melting temperatures. Band gaps of 1.88 eV and 1.99 eV allow optical absorption to be tuned across 2 to 4 eV. Optical evaluations demonstrate complete polarisation, minimal optical loss, and ideal absorption within the visible spectrum. When assessed across temperatures from 300 to 700 Kelvin, the materials exhibit high electrical conductivity, strong Seebeck coefficients, and exceptionally low thermal conductivity. These characteristics yield substantial improvements on the thermoelectric figure of merit scale, confirming their potential for energy harvesting and optical systems.
Many advanced optoelectronic and energy harvesting devices rely on toxic lead-based compounds. Identifying stable, non-toxic alternatives is essential for developing sustainable green technologies. By demonstrating strong visible-light absorption alongside efficient heat-to-electricity conversion properties, these computational findings highlight promising lead-free candidate materials for future clean energy devices and optical components.
The findings could inform the development of lead-free components for solar cells, optoelectronic devices, and thermoelectric energy harvesters. Potential users include manufacturers of green energy hardware and optical sensors seeking non-toxic functional materials. Because the work is based purely on first-principle computational simulations, it sits at an early stage of research, requiring experimental synthesis, physical testing, and device integration before commercial use can be considered.
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Lead-free double perovskites are unique materials for transport and optoelectronic applications that use clean resources to generate energy. Using first-principle computations, this study thoroughly investigates the structural, thermoelectric, and optical attributes of A<sub>2</sub>TlAgF<sub>6</sub> (A = Rb, Cs). Tolerance factor and formation energy estimates are used to verify that these materials exist in the cubic phase. Elastic constants with high melting temperature values are ductile when evaluated for mechanical stability using the Born stability criterion. The optical absorption band is adjusted from 2 to 4 eV via band gaps of 1.88 and 1.99 eV, as indicated by band structures. Analysis of optical properties reveals perfect absorption in the visible spectrum, whole polarization, and low optical loss. Furthermore, thermoelectric properties are assessed at 300, 500, and 700 K in the range of -0.5 to 3 eV for chemical potential (μ). The materials exhibit significant improvements in the Figure of Merit scale due to their elevated electrical conductivity, Seebeck coefficient, and extremely low thermal conductivity values.
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DOI: 10.1002/jcc.27347
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