In the realm of energy materials research, a team of scientists from various institutions, including P. K. Kamlesh, U. K. Gupta, S. Verma, M. Rani, Y. Toual, and A. S. Verma, has delved into the properties of two novel materials, CaZnC and CaZnSi, which belong to the half-Heusler family. Their work, published in the Journal of Physics and Chemistry of Solids, offers insights into the potential applications of these materials in renewable energy technologies.
The researchers employed advanced computational techniques, specifically the density functional theory (DFT) through the full-potential linearized augmented plane wave (FP-LAPW+lo) method, to investigate the structural, thermoelectric, and optoelectronic characteristics of CaZnC and CaZnSi. The structural optimization of these materials was performed using the Perdew-Burke-Ernzerhof generalized gradient approximation (PBE-GGA) functional, while the rest of the characteristics were obtained with the PBE-GGA plus the modified Becke-Johnson (TB-mBJ) approach.
The study revealed a direct band gap of 1.186 eV for CaZnC and an indirect band gap of 1.067 eV for CaZnSi. These band gap values are within the optimal range for solar energy absorption, suggesting potential applications in photovoltaics. The optical studies further supported this, indicating that these materials could be useful in converting sunlight into electricity.
In terms of thermoelectric properties, the researchers found that both materials exhibit promising power factors and figure of merit values. These properties are crucial for energy conversion performance, making CaZnC and CaZnSi potential candidates for thermoelectric applications, which could be used in waste heat recovery systems to generate electricity.
The mechanical properties of the materials were also examined, with the elastic constants indicating that both CaZnC and CaZnSi are stable and brittle. This information is vital for understanding how these materials might behave in practical applications, where durability and resistance to deformation are important factors.
Lastly, the thermodynamic evaluations provided insights into the thermal mechanisms and disorder of the materials. This understanding is essential for predicting the performance and longevity of these materials under various operating conditions.
In summary, this research provides a comprehensive understanding of the fundamental properties of CaZnC and CaZnSi, highlighting their potential in renewable energy technologies. The findings could pave the way for the development of more efficient and durable energy materials, contributing to the advancement of solar and thermoelectric energy solutions.
This article is based on research available at arXiv.