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• W2897871713 abstract "Abstract The charge transport properties of 3 fused thiophene semiconductors, end‐capped with diperfluorophenylthien‐2‐yl (DFPT) groups (DFPT‐thieno[2′, 3′:4, 5]thieno[3, 2‐ b ]thieno[2, 3‐d]thiophene (TTA), DFPT‐dithieno[2, 3‐ b :3′, 2′‐ d ]thiophenes (DTT), and DFPT‐thieno[3, 2‐ b ]thiophene (TT)), are explored via density functional theory (DFT). To gain a better understanding of the impact of diperfluorophenyl and thienyl substituents on the electronic structures and charge transport properties of these molecules, the geometric structures, reorganization energy, frontier molecular orbitals, molecular ionization potentials and electron affinities, absorption spectra of the corresponding molecules including diperfluorophenyl (DFP)‐TTA, DFP‐DTT, DFP‐TT, dithienyl (DT)‐TTA, DT‐DTT, DT‐TT as well as their parent molecules (TTA, DTT and TT) are investigated for comparison. The calculated results show that introducing perfluorophenyl groups to the fused thiophenes could be a good strategy to promote electron transport, while the insertion of additional thiophene rings to DFP‐end‐capped derivatives could further extend the π‐conjugation and enhance the charge transport properties of DFPT‐end‐capped analogs." @default.
• W2897871713 created "2018-10-26" @default.
• W2897871713 creator A5028938242 @default.
• W2897871713 creator A5031071031 @default.
• W2897871713 creator A5089194706 @default.
• W2897871713 date "2018-10-11" @default.
• W2897871713 modified "2023-09-30" @default.
• W2897871713 title "The impact of diperfluorophenyl and thienyl substituents on the electronic structures and charge transport properties of the fused thiophene semiconductors" @default.
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• W2897871713 doi "https://doi.org/10.1002/qua.25824" @default.
• W2897871713 hasPublicationYear "2018" @default.
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