Insight into structural, electronic, optical and elastic properties of double perovskites Rb2XCrCl6 (X= K, Na) via DFT study

In present work, we investigated the structural, electronic, elastic and optical properties for Rb based double halide perovskites Rb2XCrCl6 (X = K, Na) using Wien2k package under the frame work of density functional theory. The structural stability is found by using the Birch Murnaghan equation. The band structure, total and partial density of states are calculated by employing the modified Becke-Johnson potential. The present materials are found semiconductors in nature and in agreement with the findings of density of states. The elastic study demonstrates that both the compounds exhibited mechanical stability. Rb2NaCrCl6 is found more stable than Rb2KCrCl6, as it can stand with high compressive and shear stress and offers more resistance to stimuli which changes its shape. Moreover, none of the materials is found with perfect isotropic and ductile nature. For the optoelectronic applications, the optical study of the compounds are performed, showing that they may display a leading role in the construction of optoelectronic devices. It is hoped that the present study will provide plate form for the experimentalist to continue their further experimental investigations in this field.

Automated summary

In this study, the structural, electronic, elastic, and optical properties of Rb-based double halide perovskites, Rb2XCrCl6 (X = K, Na), were investigated using the Wien2k package and density functional theory. The materials were found to be semiconductors, with mechanical stability demonstrated by elastic studies. Rb2NaCrCl6 was shown to be more stable than Rb2KCrCl6, and both materials possessed certain resistance to stimuli that changed their shape. The optical study suggested that these compounds could have potential applications in optoelectronic devices. This study provides a platform for further experimental investigations in this field.