Study of Electronic, Optoelectronic and Photonic Properties of NBB Material in Solvent Environments

Abstract

Here, the effects of dimethyl sulfoxide (DMSO), ethanol and tetrahydrofuran (THF) solvents on the electronic, optoelectronic and photonic properties of N-butyl-1H-benzimidazole (NBB) organic material were investigated in detail with experimental measurements' suitable. Quantum chemical calculations including absorbance spectrum, HOMO–LUMO, and OPDOS spectrum were performed with the help of density functional theory and compared with experimental results NBB material has a middle-ultraviolet absorbance spectrum in the range of 248–295 nm for the studied solvents and near-ultraviolet emission spectrum at 311 nm in THF solvent. Similarly, the optical bandgap ranged from 4.16 eV to 4.26 eV and is compatible with both the optoelectronic device technology and the HOMO–LUMO energy gap. It was determined that the electrical conductivity of the material is higher than its optical conductivity. From all the results obtained, it can be concluded that NBB material may be a suitable candidate for optoelectronics and photonics technology in all relevant solvents. © 2022, The Minerals, Metals & Materials Society.