Theoretical Study of Charge-Transfer Properties of the π-Stacked Poly(1,1-silafluorene)s

The charge-transport properties of the π-stacked poly(1,1-silafluorene)s were investigated theoretically via hopping mechanism described by the Marcus theory. The π-stacked silafluorene substituent and the σ-conjugated Si–Si backbone offer poly(1,1-silafluorene)s with two channels for charge transfer, rendering them as excellent n-type semiconductors with about 1 order of magnitude higher hole and electron mobilities than that of poly(dibenzofulvene)s. The supraconjugated silafluorene-based materials with high charge mobilities show their great potential for device fabrications in advanced organoelectronics.