Study on charge-transfer state in a donor–acceptor polymer heterojunction

• DOI: 10.1016/j.orgel.2011.03.024
• Publication Date: 2011-04-12T16:50:46Z
• Authors: Kun Gao; Shijie Xie; Sun Yin; Desheng Liu
• Keywords: Acceptor

Abstract Charge-transfer (CT) state in a donor–acceptor polymer heterojunction is theoretically investigated. The simulations are performed within the framework of an extended version of the one-dimensional Su–Schrieffer–Heeger tight-binding model combined with a nonadiabatic evolution method. We firstly focus on the formation and stability of a CT state in a static picture, in which case the effect of the energy offset is mainly concerned. Subsequently, dynamic process for the CT state formation and recombination is addressed. It is found that there exists a critical energy offset for the charge transfer and recombination, which is determined by both the exciton binding energy and the CT state one. The investigation may give a light to the optoelectronic and magnetic applications for organic polymers.