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This work was funded by the Spanish Ministerio de Ciencia e Innovacion and EU-FEDER, Grant PID2019-106871GB-I00, and the Junta de Andalucia-FEDER, Grant US-1381410. Javier Amaya Suarez especially thanks Universidad de Sevilla and Junta de Andalucia (Grant No P12-FQM-1595) for Post-doctoral Fellowship.

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Fernández Martínez, María DoloresAuthor

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Optoelectronic properties of Ag2S/graphene and FeS2/graphene nanostructures and interfaces: A density functional study including dispersion forces

Publicated to:Journal Of Materials Research. 37 (5): 1047-1058 - 2022-02-23 37(5), DOI: 10.1557/s43578-022-00509-1

Authors: Amaya Suarez, Javier; Garcia-Prieto, Cristina; Dolores Fernandez-Martinez, M; Remesal, Elena R; Marquez, Antonio M; Fernandez Sanz, Javier

Affiliations

Univ Seville, Fac Quim, Dept Quim Fis, Seville 41012, Spain - Author

Abstract

The optoelectronic properties of several Ag2S/graphene and FeS2/graphene nanostructures are examined through density functional theory calculations including dispersion forces. First, we analyzed the electronic structure of Ag2S and FeS2 nanocluster models, as prototypes of quantum dots, focusing on the electronic structure and absorption spectra. In the case of FeS2 nanoparticle, both ferro- and antiferromagnetic arrangements were considered. Then, Ag2S and FeS2 nanoclusters were adsorbed on top of both graphite and graphene slab models to study the stability of the systems as well as the effect of the nanocluster-surface interaction in the electronic structure, including an insight into the electron injection mechanisms in these systems. Finally, interface models, consisting of Ag2S or FeS2 thin films adsorbed on a graphene layer, were built and their optoelectronic properties examined. Overall, the results obtained in this work, support the suitability of these systems for their usage in solar cells.

Keywords

Ag2sCharge-transferDfEfficiencElectronic-structureFes2GrapheneInterfaceMechanismsNanostructureOptical-propertiesPyrite fes2Quantum dotsThin-filmsTotal-energy calculations

Quality index

Bibliometric impact. Analysis of the contribution and dissemination channel

The work has been published in the journal Journal Of Materials Research due to its progression and the good impact it has achieved in recent years, according to the agency Scopus (SJR), it has become a reference in its field. In the year of publication of the work, 2022, it was in position , thus managing to position itself as a Q2 (Segundo Cuartil), in the category Mechanical Engineering. Notably, the journal is positioned en el Cuartil Q3 for the agency WoS (JCR) in the category Materials Science, Multidisciplinary.

Independientemente del impacto esperado determinado por el canal de difusión, es importante destacar el impacto real observado de la propia aportación.

Según las diferentes agencias de indexación, el número de citas acumuladas por esta publicación hasta la fecha 2025-06-19:

  • WoS: 1
  • Scopus: 2
  • OpenCitations: 2

Impact and social visibility

From the perspective of influence or social adoption, and based on metrics associated with mentions and interactions provided by agencies specializing in calculating the so-called "Alternative or Social Metrics," we can highlight as of 2025-06-19:

  • The use of this contribution in bookmarks, code forks, additions to favorite lists for recurrent reading, as well as general views, indicates that someone is using the publication as a basis for their current work. This may be a notable indicator of future more formal and academic citations. This claim is supported by the result of the "Capture" indicator, which yields a total of: 1 (PlumX).

It is essential to present evidence supporting full alignment with institutional principles and guidelines on Open Science and the Conservation and Dissemination of Intellectual Heritage. A clear example of this is: