New semiconducting K2MgSiH6 (H = Cl & Br) halides have been investigated via DFT approach; their mechanical, optical, and structural properties were studied in detail

Researchers are now avoiding perovskite materials containing lead due to their toxicity and instability in open air and heat. In this study, our research group worked on potassium-based K₂MgSiCl₆ & K₂MgSiBr₆ perovskite compounds and thoroughly investigated these materials' basic behaviours. Goldschmidt and formation energy results certify the structure and thermodynamic stabilities of the studied compounds. The band gaps noted for the K₂MgSiCl₆ & K₂MgSiBr₆ perovskites were 2.42 eV & 1.88 eV, respectively. After the mechanical observations of the investigated compounds, it became apparent that both the studied compounds own brittle and anisotropic nature. Based on the tendency to absorb electromagnetic radiations both in the ultra-violet and visible range, it enables the K₂MgSiCl₆ & K₂MgSiBr₆ perovskites suitable for detectors, solar cells, and many other optoelectronic devices. The K₂MgSiBr₆ material showed the first response to the electromagnetic radiations in the visible range and acquired the optical conductivity value of 1219 (Ω.cm)^-1; however, K₂MgSiCl₆ material showed its response to a bit higher energetic photons in the visible range than K₂MgSiBr₆ material, but its optical conductivity was higher (i.e., 1270 (Ω.cm)^-1) than the K₂MgSiBr₆ material in the visible range.