Optical bandgap of Cd, Zn, and Ag nitroprussides. A combined experimental and computational study

The optical bandgap (Eg) of transition metal nitroprussides remains practically undocumented, probably because these materials are usually considered wide solids, characterized by a strong metal-ligand charge-transfer band below 500 nm. In this contribution, we reporting experimental and DFT computed data for both, 3D 2D phases Zn Cd to get physical insight into the structure effect on materials. Ag nitroprusside, an analog solid which Eg value has been reported, was included comparison. values were obtained from UV–vis–NIR spectra calculations. solids under study show direct with diverse Urbach tails, ascribed presence structural defects. Metal ligand charge transfer within nitroprusside ion dominates electronic in valence-gap-conduction region systems. Both, outer metal, incorporation 1-Methyl-2-pyrrolidone as organic pillar molecule between adjacent layers analogs, influence consequently, obtained. materials, polarizing power relevant role observed value.