<script type="text/javascript">
<!--
document.write('<div id="oa_widget"></div>');
document.write('<script type="text/javascript" src="https://beta.openaire.eu/index.php?option=com_openaire&view=widget&format=raw&projectId=undefined&type=result"></script>');
-->
</script>

COPY SCRIPT

For further information contact us at helpdesk@openaire.eu

Cation Disorder and Local Structural Distortions in AgxBi1–xS2 Nanoparticles

descriptionPublicationkeyboard_double_arrow_right Article , Other literature type , Journal 12 Feb 2020 Italy, Spain, Spain Publisher:MDPI AGJournal:Nanomaterials, volume 10, page 316 (eissn: 2079-4991,

Authors: Jagadesh Kopula Kesavan; Gerasimos Konstantatos; Gerasimos Konstantatos; Alexandros Stavrinadis; Federico Boscherini; Mehmet Zafer Akgul; Francesco d'Acapito; +2 Authors

doi: 10.3390/nano10020316

pmid: 32059432

pmc: PMC7075158

handle: 20.500.14243/411420 , 11572/252860 , 2117/350495 , 11585/786669

Cation Disorder and Local Structural Distortions in AgxBi1–xS2 Nanoparticles

- Summary
- Subjects
- Metrics

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.

Countries

Italy, Spain, Spain

Related Organizations

Department of Physics and Astronomy University College London
United Kingdom
Alma Mater Studiorum University of Bologna
Italy
Department of Physics and Astronomy The University of Manchester
United Kingdom
Department of Physics and Astronomy University of Rochester
United States
Department of Physics and Astronomy Northwestern University
United States

View all View all

Keywords

X-ray absorption fine structure, Density functional simulations; Molecular dynamics simulations; Nanoparticles; Photovoltaics; X-ray absorption fine structure; X-ray diffraction, nanoparticles; photovoltaics; X-ray absorption fine structure; X-ray diffraction; density functional simulations; molecular dynamics simulations, x-ray absorption fine structure, -, Article, density functional simulations, QD1-999, Nanopartícules, :Física [Àrees temàtiques de la UPC], Àrees temàtiques de la UPC::Física, molecular dynamics simulations, X-ray diffraction, photovoltaics, Chemistry, x-ray diffraction, Nanoparticles, nanoparticles

Impact byBIP!

	citations This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).	4
	popularity This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.	Top 10%
	influence This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).	Average
	impulse This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.	Average