Optical Absorption Spectra from Rare-Earth Ions in Polymers: The Effect of the Polymer Host

摘要

A Molecular Dynamics (MD) based modified Judd/Ofelt approach has been used to simulate UV-VIS absorption spectra for different concentrations of Er(CF_3SO_3)_3 (erbium triflate) in the amorphous polymer host poly(ethylene oxide), PEO. The simulations have been performed for systems containing both single-chain PEO and PEO with an attached side-chain. Effects on the optical properties of the introduction of side-chains are demonstrated. Qualitative inspection of the calculated spectra would suggest that similarities in the crystal field experienced by individual Er ions in qualitatively different local environments will make structural information difficult to access from this procedure.