Enchanting optical, electronic, and mechanical properties of the sodium based Na2MgSiZ6 (Z = I, Br, Cl) halides have been explored through DFT

Materials. with perovskite structures have been extensively studied due to their remarkable properties, which are important in various aspects of daily life. In the present approach, Na(2)MgSiZ(6) (Z = I, Br, Cl) halides were extensively studied, and it was realized from the band structure results that all these halides display semiconducting natures with indirect band gaps. The semiconducting natures of Na(2)MgSiZ(6) (Z = I, Br, Cl) halides were further confirmed by their TDOS results. The optimized values of the lattice constants were found to be 11.70 & Aring;, 10.4 & Aring;, and 10.22 & Aring; for Na2MgSiI6, Na2MgSiBr6, and Na2MgSiCl6, respectively. Moreover, the largest volume was observed for the Na2MgSiI6 compound, while the smallest volume was recorded for the Na2MgSiCl6 compound. Na2MgSiCl6 compound exhibited brittle nature, whereas Na2MgSiBr6 and Na2MgSiI6 were found to be ductile. All three materials demonstrated attractive values of optical conductivities, making them befitting candidates for solar cells, LEDs, detectors, and various other optoelectronic devices. From the achieved negative values of formation energy for all the Na(2)MgSiZ(6) (Z = I, Br, Cl) halides, it was comprehended that these compounds could be synthesized practically.