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Electronic structure modification of Si nanocrystals with F(4)-TCNQ
Department of Physics, I3N, University of Aveiro, Campus Santiago.
Department of Physics, I3N, University of Aveiro, Campus Santiago.
Department of Physics, I3N, University of Aveiro, Campus Santiago.
Department of Physics, CEMDRX and CFC, Faculty of Science and Technology, University of Coimbra.
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2011 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 84, no 12Article in journal (Refereed) Published
Abstract [en]

We use first-principles models to demonstrate how an organic oxidizing agent F(4)-TCNQ (7,7,8,8-tetracyano-2,3,5,6-tetrafluoroquinodimethane) modifies the electronic structure of silicon nanocrystals, suggesting it may enhance p-type carrier density and mobility. The proximity of the lowest unoccupied level of F(4)-TCNQ to the highest occupied level of the Si nanocrystals leads to the formation of an empty hybrid state overlapping both the nanocrystal and molecule, reducing the excitation energy to similar to 0.8-1 eV in vacuum. Hence, it is suggested that F(4)-TCNQ can serve both as a surface oxidant and as a mediator for hole hopping between adjacent nanocrystals in p-type doped silicon nanocrystal networks

Place, publisher, year, edition, pages
2011. Vol. 84, no 12
National Category
Computational Mathematics
Research subject
Scientific Computing
Identifiers
URN: urn:nbn:se:ltu:diva-3360DOI: 10.1103/PhysRevB.84.125437ISI: 000295007500006Scopus ID: 2-s2.0-80053917414Local ID: 12d63497-48fa-43db-88c5-80c4fe36ec5dOAI: oai:DiVA.org:ltu-3360DiVA, id: diva2:976218
Note
Validerad; 2011; Bibliografisk uppgift: Article Number: 125437 ; 20111007 (andbra)Available from: 2016-09-29 Created: 2016-09-29 Last updated: 2018-07-10Bibliographically approved

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Öberg, SvenRayson, Mark

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