Molecular Design of High Performance Poly-Fused Thiophene Radical Cations: A Density Functional Theory Study

概要

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Hybrid density functional theory (DFT) calculations have been carried out for neutral and radical cation species of a fused thiophene oligomer, denoted by T($n$), where $n$ represents the number of thiophene rings in the oligomer, to elucidate the electronic structures at ground and low-lying excited states. A polymer of fused thiophene was also investigated using one-dimensional periodic boundary conditions (PBCs) for comparison. It was found that the reorganization energy of a radical cation of T($n$) from a vertical hole trapping point to its relaxed structure is significantly small. Also, the reorganization energy decreased gradually with increasing $n$, indicating that T($n$) has an effective hole transport property. It was found that the radical cation species of T($n$) has a low energy band in the near-IR region, which is strongly correlated to hole conductivity. The relationship between the electronic states and hole conductivity was discussed on the basis of theoretical calculations.
Published by the Japan Society of Applied Physics through the Institute of Pure and Applied Physicsの論文
2008-01-25