Study of Thermodynamic, Optoelectronic and Thermoelectric Properties of BaSiO₃ Crystals Doped With Er³⁺ and Yb³⁺ for Energy Renewable Devices Applications

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 Yb^3+. 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.