Electronic structure modification of Si nanocrystals with F -TCNQ

A. Carvalho, J. Coutinho, M. Barroso, Estelina Lora Da Silva, S. Aberg, M. Rayson, P.R. Briddon

Research output: Contribution to journalArticlepeer-review

12 Citations (SciVal)


We use first-principles models to demonstrate how an organic oxidizing agent F-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-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 ∼0.8-1 eV in vacuum. Hence, it is suggested that F-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.
Original languageEnglish
Article number125437
JournalPhysical Review B
Issue number12
Publication statusPublished - 19 Sept 2011


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