LiHfIrZ Heusler Alloys Show Potential for Energy Harvesting Applications
In the present study, optoelectronic, thermoelectric (TE), and elastic characteristics of LiHfIrZ Heusler alloys (HAs) (Z = Ge and Si) are studied through first-principles calculations and semi-classical Boltzmann transport theory. The structural properties were studied using the generalized gradient approximation (GGA) with the Perdew-Burke-Ernzerhof (PBE) functional, while electronic and transport properties were analysed using the Tran-Blaha modified Becke-Johnson potentia
A first-principles computational study has investigated the optoelectronic, thermoelectric (TE), and elastic characteristics of LiHfIrZ Heusler alloys (HAs), specifically LiHfIrSi and LiHfIrGe. The alloys exhibit semiconducting behavior with calculated band gaps of 1.72 eV and 0.84 eV, respectively. They demonstrate mechanical, thermodynamic, and structural stability. Optical analysis reveals high dielectric response and strong reflectivity in the UV region. Notably, both HAs show an increasing power factor, indicating potential for high-temperature TE applications, with LiHfIrSi achieving a maximum ZT of 0.72 at 1200 K. This research provides a foundation for future theoretical and experimental investigations into these promising alloys.
The computational study on LiHfIrZ Heusler alloys reveals their potential for energy harvesting applications due to promising thermoelectric properties, offering a basis for further research.
📌 Kaynak
Bu haber XML kaynağından derlenmiştir. Tamamı için orijinal habere gidin.
Orijinal haberi oku →