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

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12 Citations (Scopus)


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 Sep 2011

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    Carvalho, A., Coutinho, J., Barroso, M., Da Silva, E. L., Aberg, S., Rayson, M., & Briddon, P. R. (2011). Electronic structure modification of Si nanocrystals with F -TCNQ. Physical Review B, 84(12), [125437]. https://doi.org/10.1103/PhysRevB.84.125437