Nonadiabatic dynamics of injected holes in conjugated polymers

• Published in: Physical chemistry chemical physics : PCCP 2017-04, Vol.19 (15), p.1-18
• Main Authors: Ribeiro Junior, Luiz Antonio, da Cunha, Wiliam Ferreira
• Format: Article
• Language: English
• ISSN: 1463-9076; 1463-9084; 1463-9084
• DOI: 10.1039/c7cp00729a

The dynamics of injected holes in short transient times that precede polaron formation is numerically studied in the framework of a tight-binding electron-phonon interacting approach aimed at describing organic one-dimensional lattices. In particular, the direct impact of internal and external factors on the conversion of injected holes into polarons is carefully investigated. The results show that a hole injected at levels lower than the highest occupied molecular orbital forms self-trapped bound structures that can merge spontaneously to form a polaron after, at least, one picosecond. On the other hand, the life-time of such structures substantially decreases (up to a few hundreds of femtoseconds) when the influence of external electric fields, temperature effects and impurities is considered. Importantly, the critical values of the aforementioned factors in promoting the quenching of the self-trapped structures are obtained. These findings may enlighten the understanding of the mechanism of charge carrier generation in Polymer Light Emitting Diodes when several kinds of excitations are present. The dynamics of injected holes in short transient times that precede polaron formation is numerically studied in the framework of a tight-binding electron-phonon interacting approach aimed at describing organic one-dimensional lattices.