Optical properties of PbS-doped silica optical fiber materials based on atomic layer deposition

Highlights: • PbS-doped silica optical fiber materials have been fabricated by ALD technique. • PbS-doped silica optical fiber materials are characterized through XPS, Raman and optical properties. • The local structure model of PbS-3MR for the PbS-doped optical fiber materials is built, and its optical properties are investigated using DFT. • The computed results of absorption and emission peaks are at 325.7 and 769.8 nm, which are good agreement with our experiment results. - Abstract: Optical properties of PbS-doped silica optical fiber materials and theoretical simulation are investigated. PbS is deposited on silica optical fiber materials by Atomic Layer Deposition (ALD) technique with Pb(tmhd)₂ and H₂S as Pb and S precursors, respectively. Its stoichiometry is confirmed by X-ray photoelectron spectroscopy (XPS). The valence states of S and Pb element are −2 and +2, respectively. The Raman spectra further reveal that PbS has been doped into optical fiber materials almost without destroying irregular rings structure in silica material network. And there are distinct absorption bands at 248 and 352 nm. Fluorescence spectra are obtained with 330 and 350 nm pumping, two fluorescence peaks at 768 and 808 nm, respectively. In addition, the microstructure models for PbS-doped optical fiber materials are built on Gaussian09 platform, and its optical properties of the absorption and emission spectra are calculated using density functional theory (DFT) and time-dependent density functional theory (TDDFT) methods. There are obvious absorption and emission peaks at 325.7 and 769.8 nm, respectively, which are in good agreement with experiments