Abstract
In the frame of density functional theory (DFT), structural, thermoelectric, electronic, and optical features of cubic X2ScAgCl6 (X = K, Na) double perovskite are studied. The outcomes of formation energy (ΔH) and tolerance factor (τ) confirm the stability of X2ScAgCl6 (X = K, Na) compounds in the cubic phase. K2ScAgCl6 and Na2ScAgCl6 have direct bandgap (Eg) values of 3.65 eV and 3.63 eV, respectively. Optical characteristics such as refractive index n (ω), optical conductivity σ (ω), reflectivity R (ω), extinction coefficient k (ω), absorption coefficient α(ω), and dielectric constants (ε1, ε2) are also calculated. Moreover, the thermoelectric features are computed by using BoltzTrap Code. The computed value of figure of merit (ZT) for K2ScAgCl6 and Na2ScAgCl6 is 0.782 and 0.798, respectively shows both compounds are suitable for thermoelectric applications. The analysis of structural and optoelectronic features reveals that the X2GaAgCl6 (A = K, Na) compounds has appropriate photo absorbers tendency for solar cells and ultraviolet (UV) photodetectors.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
