The Simplest Model for Doped PEDOT (Poly(3,4-ethylenedioxythiophene)): Single-crystalline EDOT Dimer Radical Cation Salts
2021
Although doped poly(3,4-ethylenedioxythiophene) (PEDOT) are extensively used in electronic devices, their molecular- weight distributions and inadequately defined structures have hindered the elucidation of their underlying conduction mechanism. In this study, we introduce the simplest discrete oligomer models: EDOT dimer radical cation salts. Single-crystal structural analyses revealed their one-dimensional (1D) columnar structures, in which the donors were uniformly stacked. Band calculations identified 1D metallic band structures with a strong intracolumnar orbital interaction (band width W ~ 1 eV), implying the origin of the high conductivity of doped PEDOT. Interestingly, the salts exhibited semiconducting behavior reminiscent of genuine Mott states as a result of electron-electron repulsion ( U ) dominant over W . This study realized basic models with tunable W and U to understand the conduction mechanism of doped PEDOT through structural modification in oligomers, including the conjugation length.
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