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.
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), . https://doi.org/10.1103/PhysRevB.84.125437