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Open AccessArticle

Cation Disorder and Local Structural Distortions in AgxBi1–xS2 Nanoparticles

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Department of Physics and Astronomy, University of Bologna, Viale C. Berti Pichat 6/2, 40127 Bologna, Italy
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Istituto Officina dei Materiali, Consiglio Nazionale delle Ricerche, OGG, c/o ESRF, 71, Avenue des Martyrs, CS40220, CEDEX 9, 38043 Grenoble, France
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Department of Civil, Environmental & Mechanical Engineering, University of Trento, Via Mesiano 77, 38123 Trento, Italy
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ICFO-Institut de Ciencies Fotòniques, The Barcelona Institute of Science and Technology, 08860 Castelldefels (Barcelona), Spain
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ICREA—Institució Catalana de Recerca i Estudis Avançats, Passeig Lluís Companys 23, 08010 Barcelona, Spain
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Author to whom correspondence should be addressed.
Nanomaterials 2020, 10(2), 316; https://doi.org/10.3390/nano10020316
Received: 28 November 2019 / Revised: 29 January 2020 / Accepted: 6 February 2020 / Published: 12 February 2020
(This article belongs to the Special Issue Characterization of Nanocrystalline Materials)
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. View Full-Text
Keywords: nanoparticles; photovoltaics; X-ray absorption fine structure; X-ray diffraction; density functional simulations; molecular dynamics simulations nanoparticles; photovoltaics; X-ray absorption fine structure; X-ray diffraction; density functional simulations; molecular dynamics simulations
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Kopula Kesavan, J.; d’Acapito, F.; Scardi, P.; Stavrinadis, A.; Akgul, M.Z.; Burgués-Ceballos, I.; Konstantatos, G.; Boscherini, F. Cation Disorder and Local Structural Distortions in AgxBi1–xS2 Nanoparticles. Nanomaterials 2020, 10, 316.

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