6533b828fe1ef96bd128791f

RESEARCH PRODUCT

Modeling bismuth insertion in 1D hybrid lead halide TMSO(Pb x Bi y )I3 pseudo-perovskites

Candida PipitoneFederica UrsiFrancesco GianniciAlessandro LongoAntonietta GuagliardiNorberto MasciocchiAntonino Martorana

subject

lead halideMechanical EngineeringBioengineeringGeneral Chemistryaliovalent dopingface-sharing octahedraXRD whole pattern simulation; aliovalent doping; face-sharing octahedra; hybrid perovskites; lead halide; structural disorderSettore CHIM/03 - Chimica Generale E Inorganicastructural disorderMechanics of MaterialsXRD whole pattern simulationGeneral Materials ScienceElectrical and Electronic Engineeringhybrid perovskites

description

Abstract The structures of the disordered 1D (pseudo-)perovskites of general TMSO(Pb x Bi y )I3 formulation [TMSO = (CH3)3SO+], obtained by doping the TMSOPbI3 species with Bi3+ ions, are investigated through the formulation of a statistical model of correlated disorder, which addresses the sequences of differently occupied BI6 face-sharing octahedra (B = Pb, Bi or vacant site) within ideally infinite [(BI3)−] n chains. The x-ray diffraction patterns simulated on the basis of the model are matched to the experimental traces, which show many broad peaks with awkward (nearly trapezoidal) shapes, under the assumption that the charge balance is fully accomplished within each chain. The analysis allowed to establish a definite tendency of the metal species to cluster as pure Pb and Bi sequences. The application of the model is discussed critically, in particular as what concerns the possibility that further B-site neighbors beyond the second may influence the overall B-site occupancies.

yearjournalcountryeditionlanguage
2022-07-28Nanotechnology
https://doi.org/10.1088/1361-6528/ac805c