Structural, electronic, and optical properties of ferroelectric hybrid (Me₂NH₂)[NaFe(CN)₅(NO)] crystal: Density functional theory simulation

Utilizing density functional theory (DFT), we embarked on a comprehensive investigation of the structural, electronic, and optical properties characteristic of the ferroelectric hybrid (Me₂NH₂)[NaFe(CN)₅(NO)] crystal. The geometry of the crystal structure in the Pna2₁ phase was optimized. We simulated the electronic band structure within the first Brillouin zone. The calculated band gap for the indirect U-X transition is 2.401 eV, indicative of a wide band gap semiconductors. We also simulated the density of electronic states across the Brillouin zone. The simulation of the electronic structure revealed that the crystal comprises both ionic and covalent bonds. We accurately predicted various optical parameters including the dielectric function, conductivity, reflectivity, loss function, absorption, and refractive index. The reflectivity of the crystal does not exceed 21 percent. All calculated optical properties of the (Me₂NH₂)[NaFe(CN)₅(NO)] crystal are anisotropic.