New optoelectronic material based on biguanide for orange and yellow organic light emitting diode: A combined experimental and theoretical study

In this study, the effects of dimethyl sulfoxide (DMSO), ethanol, methanol, and water solvents on the electronic, optical, and some electrical and sensing properties of the Poly-hexamethylene biguanide hydrochloride (PHMB) organic material were investigated in detail with experimental measurements. The absorbance and fluorescence spectra, optical bandgap, refractive index, reflectance, contrast, and electrical and optical conductivity of the PHMB material were experimentally examined in all studied solvents and interpreted in detail. Quantum chemical calculations such as absorbance spectrum, frontier molecular orbital (HOMO-LUMO), density of states (DOS or TDOS) and overlap population-based DOS (OPDOS or COOP), and non-linear optical (NLO) property calculations were carried out with the help of the density functional theory (DFT), and the results were compared to the experimental results. It was concluded that the investigation of electronic, optical, NLO, and sensing properties of PHMB will contribute to the understanding and application areas of new-generation optoelectronic devices. (c) 2022 Elsevier B.V. All rights reserved.