FrYBi (Y = Ca, Sr, Ba) Semiconductors for Visible-Light Harvesting: A multifunctional platform for energy conversion and optoelectronic applications
DOI:
https://doi.org/10.31349/RevMexFis.72.040502Keywords:
Half Heusler, energy conversion, thermoelectric;, Wien2k, semiconductorAbstract
This study presents a comprehensive first-principles investigation of the structural, electronic, optical, elastic, and thermoelectric properties of the novel half-Heusler compounds FrYBi (Y = Ca, Sr, Ba). Employing density functional theory (DFT) with both the GGA-PBE and mBJ-GGA approximations, we determine that these compounds crystallise in the cubic Clb structure and exhibit indirect band gaps ranging from 0.97 to 1.35 eV, confirming their semiconducting nature. Detailed optical analyses reveal high absorption coefficients, pronounced reflectivity, and favourable dielectric responses within the visible spectrum, indicating potential for optoelectronic applications. Calculations of the elastic properties demonstrate that all compounds are mechanically stable and exhibit ductile behaviour. Thermoelectric analysis indicates high Seebeck coefficients alongside good electrical conductivity, particularly at low to moderate temperatures, suggesting promising performance for energy conversion applications. These findings position FrYBi alloys as compelling candidates for next-generation thermoelectric and optoelectronic devices.
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