Electronic structure modification of Si-nanocrystals with F4 -TCNQ

A. Carvalho; J. Coutinho; M. Barroso; E. L. Silva; S. Oberg; M. Rayson; P. R. Briddon

doi:10.1103/PhysRevB.84.125437

Electronic structure modification of Si-nanocrystals with F4 -TCNQ

Materials Science 2013-08-05 v1

Authors: A. Carvalho , J. Coutinho , M. Barroso , E. L. Silva , S. Oberg , M. Rayson , P. R. Briddon

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Abstract

We use first-principles models to demonstrate how an organic oxidizing agent, F4 -TCNQ (7,7,8,8- tetracyano-2,3,5,6-tetrafluoroquinodimethane), modifies the electronic structure of silicon nanocrys- tals, suggesting it may enhance p-type carrier density and mobility. The proximity of the lowest unoccupied level of F4 -TCNQ to the highest occupied level of the Si-nanocrystals promotes the formation of an empty hybrid state overlapping both nanocrystal and molecule, reducing the exci- tation energy to about 0.8-1 eV in vacuum. Hence, it is suggested that F4 -TCNQ can serve both as a surface oxidant and a mediator for hole hopping between adjacent nanocrystals.

Keywords

silicon nanocrystals F4-TCNQ electronic structure first-principles models p-type doping hole hopping

Cite

@article{arxiv.1308.0444,
  title  = {Electronic structure modification of Si-nanocrystals with F4 -TCNQ},
  author = {A. Carvalho and J. Coutinho and M. Barroso and E. L. Silva and S. Oberg and M. Rayson and P. R. Briddon},
  journal= {arXiv preprint arXiv:1308.0444},
  year   = {2013}
}

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