Molecular scale charge motion in disordered organic materials at ambient temperature occurs via a hopping-type mechanism with rates dictated both by the charge transfer integral and by the reorganization energy due to geometric relaxation. This contribution presents a systematic theoretical analysis of cation internal reorganization energies for a broad family of organic oligoheterocycles-variation of reorganization energy with oligomer chain length, heteroatom identity, and a range of heterocycle substituents provides key information on important structural properties governing internal reorganization energies. At room temperature, the range in reorganization energies induced by substituent variations corresponds to a >102-fold variation in intrinsic hole transfer rate, suggesting that changes in reorganization energy dominate variations in charge-transfer rates for many semiconducting/conducting oligomers.
|Original language||English (US)|
|Number of pages||12|
|Journal||Journal of the American Chemical Society|
|State||Published - Feb 23 2005|
ASJC Scopus subject areas
- Colloid and Surface Chemistry