Enchanting optical, electronic, and mechanical properties of the sodium based Na<sub>2</sub>MgSiZ<sub>6</sub> (Z = I, Br, Cl) halides have been explored through DFT
Javed Iqbal, Habib Ullah, Marouane Archi, Naimat Ullah, Saeed Ullah, Riaz Ullah, Zafar Iqbal
Abstract
Abstract 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 Å, 10.4 Å, and 10.22 Å for Na 2 MgSiI 6 , Na 2 MgSiBr 6 , and Na 2 MgSiCl 6 , respectively. Moreover, the largest volume was observed for the Na 2 MgSiI 6 compound, while the smallest volume was recorded for the Na 2 MgSiCl 6 compound. Na 2 MgSiCl 6 compound exhibited brittle nature, whereas Na 2 MgSiBr 6 and Na 2 MgSiI 6 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.