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First-principles Investigation Of The Electronic And Conducting Properties Of Oligothienoacenes And Their Derivatives.

J. Huang, Shu-Hao Wen, K. Han
Published 2012 · Chemistry, Medicine

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Herein, we calculated reorganization energies, vertical ionization energies, electron affinities, and HOMO-LUMO gaps of fused thiophenes and their derivatives, and analyzed the influence of different substituents on their electronic properties. Furthermore, we simulated the angular resolution anisotropic mobility for both electron- and hole-transport, based on quantum-chemical calculations combined with the Marcus-Hush electron-transfer theory. We showed that: 1) styrene-group substitution can effectively elevate the HOMO energy level and lower the LUMO energy level, and therefore lower both the hole- and electron-injection barriers; and 2) chemical oxidation of the thiophene ring can significantly improve the semiconductor properties of the fused oligothiophenes through a decrease of the injection barrier and an increase in the charge-transfer mobility for electrons but without lowering their hole-transfer mobilities, which suggests that it may be a promising way to convert p-type semiconductors into ambipolar or n-type semiconductor materials.
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