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- W2068837067 abstract "We use first-principles models to demonstrate how an organic oxidizing agent F${}_{4}$-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${}_{4}$-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 $ensuremath{sim}$0.8--1 eV in vacuum. Hence, it is suggested that F${}_{4}$-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." @default.
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- W2068837067 date "2011-09-19" @default.
- W2068837067 modified "2023-09-23" @default.
- W2068837067 title "Electronic structure modification of Si nanocrystals with F<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:msub><mml:mrow /><mml:mn>4</mml:mn></mml:msub></mml:math>-TCNQ" @default.
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- W2068837067 doi "https://doi.org/10.1103/physrevb.84.125437" @default.
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