Theoretical studies of the effect of electron-withdrawing dicyanovinyl group on the electronic and charge-transport properties of fluorene-thiophene oligomers

摘要

At the quantum-chemical level, we characterize some important parameters that control photoelectronic properties of three π-conjugated fluorene-thiophene oligomers namely, 2,7-di(2-thienyl)-9,9-dihexylfluorene, 2,5-Bis-(9H-fluorene-2-yl)-thieno[3,2-b]thiophene and 2,7-Bis[5-(1,1-dicyanovinyl)thiophene-2-yl]-9,9-di-n-hexylfluorene (FTCN). The geometric and electronic structures of these compounds in the ground and the lowest singlet excited states were studied using density function theory. By employing the incoherent transport model, the electron and hole mobilities were evaluated on a wide variety of nearest-neighbor charge transfer pathways. These results show that the chemical modifications by changing linkage mode or introducing the electron-withdrawing group could improve the charge transfer, especially for FTCN. Meanwhile, it is found that the packing effect weakens the emission intensity to some extent according to the simulations of photoluminescences of dimers.