Exploring structural, optoelectronic, and thermoelectric properties of SrCaGe and SrCaSn half Heusler compounds

• Published in: International journal of quantum chemistry 2024-05, Vol.124 (9), p.n/a
• Main Authors: Bahara, D., Al‐Qaisi, Samah, Akila, Boumaza, Dutta, Ashim, Mundad, T., Alofi, Ayman S., Bakkour, Youssef
• Format: Article
• Language: English
• Subjects: Approximation; density functional theory; Elastic properties; electronic property; Energy gap; Figure of merit; half Heusler; loss function; Mathematical analysis; Optical properties; Optoelectronics; Plane waves; Room temperature; Seebeck coefficient; Thermoelectricity; Transport properties
• ISSN: 0020-7608; 1097-461X
• DOI: 10.1002/qua.27375

Making products that are affordable, environmentally friendly, and energy‐efficient is the main objective of modern production. The objective of this research is to discover compounds that meet these parameters. The full‐potential, linearized augmented plane wave program (FP LAPW) offered by Wien2K was used to examine the structural, optical, electrical, and transport aspects of SrCaGe and SrCaSn Half‐Heusler (HHs) compounds. Generalized gradient approximation (GGA) was considered for the structural optimization and computation of elastic properties signifies inherent ductility and mechanical stability of the examined SrCaGe and SrCaSn compounds. Additionally, both materials were found to possess a direct bandgap and exhibit semiconducting behavior. The bandgap magnitudes obtained utilizing the modified Becke‐Johnson (mBJ) approximation are 0.78 and 0.52 eV for SrCaGe and SrCaSn, respectively. According to their optical characteristics, SrCaGe and SrCaSn show potential for application in optoelectronic components. Furthermore, the transport properties are evaluated by BoltzTrap program, revealing that both SrCaGe and SrCaSn exhibit figures of merit (ZT) values nearly equal to one at room temperature. This suggests their potential use in creating thermoelectric devices with highly efficient performance. The simulation study demonstrates the promising attributes of SrCaGe and SrCaSn HHs materials, positioning them as viable candidates for various applications, aligned with the goals of sustainable and efficient manufacturing. The physical characteristics of the SrCaGe and SrCaSn Half‐Heusler (HHs) compounds were studied. The optical and thermoelectric properties of these compounds reveal that these compounds are suitable for optoelectronic and thermoelectric applications.