Abstract
The optoelectronic properties of doped BaSiO3-based semiconductors play a very significant role in modern optoelectronic devices. We provide key insights into their versatility and potential in developing technologies by analyzing their structural, electrical, elastic, optical and thermoelectric properties using Wien2k software and GGA + U method. The aim of this research is to enhance the usability of complex resources for new and practical applications. We begin our analysis by applying Birch-Murnaghan fitting to study the structural features of BaSiO3 crystals doped with Er3+ and Yb3+. This study explores the structural, electronic, and thermoelectric enhancements of BaSiO₃ semiconductors doped with Er3⁺ and Yb3⁺. Through detailed analysis, we have identified critical modifications in the lattice parameters and crystal structures, confirming an improvement in general stability and functionality. Notably, doping has effectively reduced the energy band gap from 1.12 eV in undoped BaSiO₃ to a metallic state, optimizing the material for optoelectronic applications. The introduction of Er3⁺ significantly increases optical absorption and reduces the optical band gap, while Yb3⁺ extends absorption into the near-infrared spectrum. Both dopants particularly enhance the thermoelectric properties of BaSiO₃, with a marked increase in the power factor. Additionally, these doped materials show substantial absorption of ultraviolet photons and moderate reflection across infrared and visible spectra. The findings from this research position Er3⁺ and Yb3⁺ doped BaSiO₃ as promising materials for advanced thermoelectric and optoelectronic applications, suggesting potential for significant technological advancements in energy-efficient devices.
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This research received no specific grant from any funding agency in the public, commercial, or not-for-profit sectors. The work was supported by Researchers Supporting Project number (RSPD2024R972), King Saud University, Riyadh, Saudi Arabia.
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All authors contributed to the study conception and design. Material preparation, data collection, and analysis were performed by [S. A.], [W. K.] and [M. A.]. The supervision, methodology, data curation, validation, and preparation of the first draft were done by [S. A.] and [M. T. K.], the formal analysis, reviewing, editing, and writing of the final version of the manuscript was done by [M. K.], [Q. R.], [M. A.] and all authors commented on previous versions of the manuscript. All authors read and approved the final manuscript.
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Khalid, M., Azam, S., Khan, M.T. et al. Study of Thermodynamic, Optoelectronic and Thermoelectric Properties of BaSiO3 Crystals Doped With Er3+ and Yb3+ for Energy Renewable Devices Applications. Silicon 16, 5367–5383 (2024). https://doi.org/10.1007/s12633-024-03084-8
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DOI: https://doi.org/10.1007/s12633-024-03084-8