Nanomaterials (Feb 2020)

Cation Disorder and Local Structural Distortions in Ag<sub>x</sub>Bi<sub>1–x</sub>S<sub>2</sub> Nanoparticles

  • Jagadesh Kopula Kesavan,
  • Francesco d’Acapito,
  • Paolo Scardi,
  • Alexandros Stavrinadis,
  • Mehmet Zafer Akgul,
  • Ignasi Burgués-Ceballos,
  • Gerasimos Konstantatos,
  • Federico Boscherini

DOI
https://doi.org/10.3390/nano10020316
Journal volume & issue
Vol. 10, no. 2
p. 316

Abstract

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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.

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