Cation Disorder and Local Structural Distortions in AgxBi1–xS2 Nanoparticles

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hdl:2117/350495
Document typeArticle
Defense date2020-02-12
PublisherMDPI
Rights accessOpen Access
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ProjectHEINSOL - Hierarchically Engineered Inorganic Nanomaterials from the atomic to supra-nanocrystalline level as a novel platform for SOLution Processed SOLar cells (EC-H2020-725165)
ICFOstepstone - ICFOstepstone PhD Programme for Early-Stage Researchers in Photonics (EC-H2020-665884)
ICFOstepstone - ICFOstepstone PhD Programme for Early-Stage Researchers in Photonics (EC-H2020-665884)
Abstract
By combining X-ray absorption fine structure and X-ray diffraction measurements with density functional and molecular dynamics simulations, we study the structure of a set of AgxBi1−xS2 nanoparticles, a materials system of considerable current interest for photovoltaics. An apparent contradiction between the evidence provided by X-ray absorption and diffraction measurements is solved by means of the simulations. We find that disorder in the cation sublattice induces strong local distortions, leading to the appearance of short Ag–S bonds, the overall lattice symmetry remaining close to hexagonal
CitationKesavan, J.K. [et al.]. Cation Disorder and Local Structural Distortions in AgxBi1–xS2 Nanoparticles. "Nanomaterials", 12 Febrer 2020, vol. 10, p. 316.
Publisher versionhttps://www.mdpi.com/2079-4991/10/2/316
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