Abstract
The current study effort primarily focuses on the computational investigation of the physical properties of Li2AuBiX6 (X = Cl, Br, and I) double perovskites (DPs) utilizing the Density Functional Theory (DFT) framework. The structural and elastic characteristics have been evaluated to reveal phase and mechanical stability. The assessed formation energy and elasticity constants calculations validate that the examined DPs possess cubic phase, exhibit stability, and demonstrate ductility. The band structure analysis has been accomplished with a modified Becke-Johnson (mBJ) potential. Theband structure simulations reveal that Li2AuBiCl6, Li2AuBiBr6, and Li2AuBiI6 possess an indirect energy gap, with values of 1.12 eV, 0.77 eV, and 0.084 eV, respectively. We further examined the optical parameters in the spectrum of incoming photons from 0 to 4 eV. Considerable absorbance in the visible spectrum has been observed for Li2AuBiX6 (X = Cl, Br, and I), suggesting that these DPs are compatible with photovoltaics. Finally, we have computed thermoelectric (TE) characteristics in relation to temperatures within the range of 100 to 600 K. The investigated DPs might be suitable for thermoelectric systems, as indicated by the moderate values of the figure of merit, which needs to be improved. The obtained absorption and figure of merit values surpass similar perovskites Rb2AuBiX6. Hence, the current work might be advantageous for developing novel photovoltaic and TE systems.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: 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.