We have used a self-consistent quantum molecular dynamics approach to calculate the mobility of both positive and negative polaron-type carriers on isolated chains of poly(p-phenylene vinylene) (PPV) and some of its derivatives and the dependence of their mobility on the applied electric field. Our results suggest that polaron-type mobility along most of these polymer chains has a clear dependence on the electric field which is quite different from the result derived for bulk PPV-based materials.
IntroductionThe use of conjugated semiconducting polymers as an active material in optoelectronic devices [1,2] is an area of current research interest. It has been recognized that the charge transport properties of these materials are of great importance for the operation and efficiency of such polymer-based devices. Although the conducting properties of an isolated polymer chain are difficult to obtain experimentally, a few attempts have been made experimentally to determine the intra-chain mobilities of positive and negative charge carriers on derivatives of poly(p-phenylene vinylene) (PPV) [3,4]. However, the factors that control the charge mobility along these polymer chains are not well understood. For example, it is not clear how the charge-transport properties of isolated chains depend on their internal structure, conjugation length, twisting of conjugated segments as well as on the applied electric field.The purpose of this paper is to use a theoretical approach to investigate these problems. Since conduction in conjugated polymers is believed to be mediated by charge-induced defects (localized charge dressed by lattice distortion) arising from the strong electron-lattice coupling, we use a selfconsistent quantum molecular dynamics method to calculate quantitatively the mobility of these charged defects, known as polarons, on isolated chains of PPV [5], cyano-PPV (CN-PPV) [6] and dimetoxy-PPV (DMeO-PPV) [7] and the dependence of their mobility on the electric field. The effects of conjugation length and conjugation break on the mobility of positive and negative charged polarons on PPV are also discussed.