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 journalArticle

11 Citations (Scopus)

Abstract

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
Volume84
Issue number12
DOIs
Publication statusPublished - 19 Sep 2011

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Nanocrystals
Electronic structure
nanocrystals
electronic structure
Silicon
Oxidants
Excitation energy
Carrier mobility
silicon
carrier mobility
Carrier concentration
proximity
tetracyanoquinodimethane
Vacuum
vacuum
Molecules
excitation
molecules
energy

Cite this

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

Electronic structure modification of Si nanocrystals with F -TCNQ. / Carvalho, A.; Coutinho, J.; Barroso, M.; Da Silva, Estelina Lora; Aberg, S.; Rayson, M.; Briddon, P.R.

In: Physical Review B, Vol. 84, No. 12, 125437, 19.09.2011.

Research output: Contribution to journalArticle

Carvalho, A, Coutinho, J, Barroso, M, Da Silva, EL, Aberg, S, Rayson, M & Briddon, PR 2011, 'Electronic structure modification of Si nanocrystals with F -TCNQ', Physical Review B, vol. 84, no. 12, 125437. https://doi.org/10.1103/PhysRevB.84.125437
Carvalho A, Coutinho J, Barroso M, Da Silva EL, Aberg S, Rayson M et al. Electronic structure modification of Si nanocrystals with F -TCNQ. Physical Review B. 2011 Sep 19;84(12). 125437. https://doi.org/10.1103/PhysRevB.84.125437
Carvalho, A. ; Coutinho, J. ; Barroso, M. ; Da Silva, Estelina Lora ; Aberg, S. ; Rayson, M. ; Briddon, P.R. / Electronic structure modification of Si nanocrystals with F -TCNQ. In: Physical Review B. 2011 ; Vol. 84, No. 12.
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