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Electronic structure modification of Si nanocrystals with F-4-TCNQ

Lookup NU author(s): Dr Alexandra Carvalho, Dr Jose Coutinho, Dr Mark Rayson, Professor Patrick Briddon


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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.

Publication metadata

Author(s): Carvalho A, Coutinho J, Barroso M, Silva EL, Oberg S, Rayson M, Briddon PR

Publication type: Article

Publication status: Published

Journal: Physical Review B

Year: 2011

Volume: 84

Issue: 12

Print publication date: 19/09/2011

ISSN (print): 1098-0121

ISSN (electronic):

Publisher: American Physical Society


DOI: 10.1103/PhysRevB.84.125437


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Funder referenceFunder name
FCT Portugal
Calouste Gulbenkian Foundation
REG/REA.P1(2010)D/22847Marie Curie Program