Cation Disorder and Local Structural Distortions in Ag(x)Bi(1–x)S(2) Nanoparticles

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 Ag(x)Bi(1−x)S(2) nanoparticles, a materials system of considerable current interest for photovoltaics. An apparent contradict...

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Autores principales: Kopula Kesavan, Jagadesh, d’Acapito, Francesco, Scardi, Paolo, Stavrinadis, Alexandros, Akgul, Mehmet Zafer, Burgués-Ceballos, Ignasi, Konstantatos, Gerasimos, Boscherini, Federico
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2020
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7075158/
https://www.ncbi.nlm.nih.gov/pubmed/32059432
http://dx.doi.org/10.3390/nano10020316
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author Kopula Kesavan, Jagadesh
d’Acapito, Francesco
Scardi, Paolo
Stavrinadis, Alexandros
Akgul, Mehmet Zafer
Burgués-Ceballos, Ignasi
Konstantatos, Gerasimos
Boscherini, Federico
author_facet Kopula Kesavan, Jagadesh
d’Acapito, Francesco
Scardi, Paolo
Stavrinadis, Alexandros
Akgul, Mehmet Zafer
Burgués-Ceballos, Ignasi
Konstantatos, Gerasimos
Boscherini, Federico
author_sort Kopula Kesavan, Jagadesh
collection PubMed
description 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 Ag(x)Bi(1−x)S(2) 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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spelling pubmed-70751582020-03-20 Cation Disorder and Local Structural Distortions in Ag(x)Bi(1–x)S(2) Nanoparticles Kopula Kesavan, Jagadesh d’Acapito, Francesco Scardi, Paolo Stavrinadis, Alexandros Akgul, Mehmet Zafer Burgués-Ceballos, Ignasi Konstantatos, Gerasimos Boscherini, Federico Nanomaterials (Basel) Article 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 Ag(x)Bi(1−x)S(2) 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. MDPI 2020-02-12 /pmc/articles/PMC7075158/ /pubmed/32059432 http://dx.doi.org/10.3390/nano10020316 Text en © 2020 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Kopula Kesavan, Jagadesh
d’Acapito, Francesco
Scardi, Paolo
Stavrinadis, Alexandros
Akgul, Mehmet Zafer
Burgués-Ceballos, Ignasi
Konstantatos, Gerasimos
Boscherini, Federico
Cation Disorder and Local Structural Distortions in Ag(x)Bi(1–x)S(2) Nanoparticles
title Cation Disorder and Local Structural Distortions in Ag(x)Bi(1–x)S(2) Nanoparticles
title_full Cation Disorder and Local Structural Distortions in Ag(x)Bi(1–x)S(2) Nanoparticles
title_fullStr Cation Disorder and Local Structural Distortions in Ag(x)Bi(1–x)S(2) Nanoparticles
title_full_unstemmed Cation Disorder and Local Structural Distortions in Ag(x)Bi(1–x)S(2) Nanoparticles
title_short Cation Disorder and Local Structural Distortions in Ag(x)Bi(1–x)S(2) Nanoparticles
title_sort cation disorder and local structural distortions in ag(x)bi(1–x)s(2) nanoparticles
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7075158/
https://www.ncbi.nlm.nih.gov/pubmed/32059432
http://dx.doi.org/10.3390/nano10020316
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