article · Physica Scripta
Computational calculations examine lead-free, vacancy-ordered double perovskites containing rubidium or caesium, tellurium, and bromine as prospective green energy materials. Evaluations of structural, mechanical, electronic, optical, and thermoelectric properties demonstrate that both compounds maintain structural stability in the perovskite form, according to their tolerance factors and formation energies. Band gap calculations yield indirect gaps of 2.09 electron volts for the rubidium compound and 2.10 electron volts for the caesium compound, matching experimental results closely. Analysis of optical properties, including dielectric function, optical conductivity, and reflectivity, confirms their potential suitability for optoelectronic devices and solar cell applications. Furthermore, computed Seebeck coefficients and figure of merit values indicate that both materials could also function effectively in thermoelectric power generation systems.
Finding environmentally benign alternatives to lead-based materials is essential for sustainable energy generation. Demonstrating that lead-free double perovskites possess favourable electronic, optical, and thermoelectric properties provides a viable path towards safer, cleaner technologies. These materials could help drive progress in solar energy harvesting and waste heat conversion without introducing toxic lead into the environment.
The abstract points to applications in solar cells, optoelectronic devices, and thermoelectric power generation. The prospective users would be manufacturers and developers of clean energy hardware. However, because this research is based on computational modelling using the full potential linearized augmented plane wave method, the technology remains at an early-stage theoretical phase, requiring physical synthesis and device-level testing before practical adoption can occur.
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Abstract It is compulsory to develop technologies able to generate energy at negligible cost to the environment. Therefore, in present work, lead free vacancy ordered double perovskites M 2 TeBr 6 (M = Rb, Cs) were reported as green energy materials on basis of full potential linearized augmented plane wave method calculations. The study has been carried out in terms of structural, mechanical, electronic, optical, and thermoelectric properties. It was noted from values of tolerance factor and formation energy that both the M 2 TeBr 6 compounds are stable in perovskite structure. The band gaps were calculated as indirect of values 2.09 eV for Rb 2 TeBr 6 and 2.10 eV for Cs 2 TeBr 6 with EV-GGA. These gaps were found in close resemblance with experimental results. The optical properties such as real and imaginary parts of dielectric function, optical conductivity and reflectivity calculated via EV-GGA ensured the use of both the M 2 TeBr 6 compounds for optoelectronic devices and solar cell applications. Also, the reasonable values of Seebeck coefficients and figure of merit suggested the studied compounds for thermoelectric power generation.
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DOI: 10.1088/1402-4896/ac297a
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