Density functional theory investigation on formation of nanoscale PbS materials and its fabrication in silica optical fiber via atomic layer deposition

•Formation mechanisms for PbS nanomaterials grown on silica substrate are studied by DFT.•PbS are doped into the fiber core via ALD, with nanostructure confirmed by HRTEM.•PbS-doped fiber exhibits fluorescence property at 1060–1370 nm with 1064 nm pumping.•PbS-doped fiber amplifier exhibited a signal gain as 9.4 dB at 1310 nm. The formation mechanisms for lead sulfide (PbS) semiconductor nanomaterials grown on silica substrate were investigated using density functional theory. There are two main reaction processes for the adsorption of Pb(tmhd)2 on a silica substrate and the reaction with H2S to form PbS. The activation barriers of the two reaction processes were quite low at 10.1923 and 20.6778 kcal/mol, which is energetically favorable for PbS deposition by atomic layer deposition (ALD). In addition, PbS nanomaterials were introduced both on silica substrate and into the core of the silica fiber via ALD, with Pb(tmhd)2 and H2S as precursors. The structural properties of the PbS nanomaterials and optical properties of the PbS-doped fiber were characterized. There were obvious absorption peaks at 480, 695, and 1043 nm. The fiber exhibited photoluminescence at 1060–1370 nm with 1064 nm pumping. A gain of 9.4 dB was obtained at 1310 nm, which can be attributed to the PbS nanomaterials in the fiber core. This is crucial for optical fiber communications.