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

Abstract

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.