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

Svetlana Krylova, Wei-Jian Xu, Joao Rocha, Andrei Kholkin// Materials Today Communications//

https://doi.org/10.1016/j.mtcomm.2024.109623

Utilizing density functional theory (DFT), we embarked on a comprehensive investigation of the structural, electronic, and optical properties characteristic of the ferroelectric hybrid (Me $_{2}$ NH $_{2}$ )[NaFe(CN) $_{5}$ (NO)] crystal. The geometry of the crystal structure in the $P n a 2_{1}$ 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 (Me $_{2}$ NH $_{2}$ )[NaFe(CN) $_{5}$ (NO)] crystal are anisotropic.