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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 theelectronic structure of silicon nanocrys- tals, suggesting it may enhancep-type carrier density and mobility. The proximity of the lowest unoccupiedlevel of F4 -TCNQ to the highest occupied level of the Si-nanocrystals promotesthe formation of an empty hybrid state overlapping both nanocrystal andmolecule, 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 amediator for hole hopping between adjacent nanocrystals.

Electronic structure modification of Si-nanocrystals with F4 -TCNQ