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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 (Engelska)Ingår i: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 84, nr 12Artikel i tidskrift (Refereegranskat) 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

Ort, förlag, år, upplaga, sidor
2011. Vol. 84, nr 12
Nationell ämneskategori
Beräkningsmatematik
Forskningsämne
Teknisk-vetenskapliga beräkningar
Identifikatorer
URN: urn:nbn:se:ltu:diva-3360DOI: 10.1103/PhysRevB.84.125437ISI: 000295007500006Scopus ID: 2-s2.0-80053917414Lokalt ID: 12d63497-48fa-43db-88c5-80c4fe36ec5dOAI: oai:DiVA.org:ltu-3360DiVA, id: diva2:976218
Anmärkning
Validerad; 2011; Bibliografisk uppgift: Article Number: 125437 ; 20111007 (andbra)Tillgänglig från: 2016-09-29 Skapad: 2016-09-29 Senast uppdaterad: 2018-07-10Bibliografiskt granskad

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Öberg, SvenRayson, Mark

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