Artículo
Optoelectronic properties of Ag2S/graphene and FeS2/ graphene nanostructures and interfaces: A density functional study including dispersion forces
Autor/es | Amaya Suárez, Javier
García Prieto, Cristina Fernández Martínez, María Dolores Rodríguez Remesal, Elena Márquez Cruz, Antonio Marcial Fernández Sanz, Javier |
Departamento | Universidad de Sevilla. Departamento de Química Física |
Fecha de publicación | 2022 |
Fecha de depósito | 2022-03-18 |
Publicado en |
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Resumen | 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 ... 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. |
Agencias financiadoras | Ministerio de Ciencia e Innovación (MICIN). España European Commission (EC). Fondo Europeo de Desarrollo Regional (FEDER) Junta de Andalucía |
Identificador del proyecto | PID2019-106871GB-I00
US-1381410 |
Cita | Amaya Suárez, J., García Prieto, C., Fernández Martínez, M.D., Rodríguez Remesal, E., Márquez Cruz, A.M. y Fernández Sanz, J. (2022). Optoelectronic properties of Ag2S/graphene and FeS2/ graphene nanostructures and interfaces: A density functional study including dispersion forces. Journal of Materials Research, 37 (5), 1047-1058. |
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10.1557_s43578-022-00509-1.pdf | 2.184Mb | [PDF] | Ver/ | |