DESIGNING AIR AND WATER STABLE N-DOPED POLYMERS AND MODEL COMPOUNDS :MOLECULAR MODELING OF REDUCTION AND RE-OXIDATION POTENTIALS

摘要

Conducting and semi-conducting molecules and polymers are essential to fully realize flexible solar cells,flexible displays and related microelectronic devices.In addition to the currently available p-type polymers,air and water stable n-type polymers are desired.1'2 Environmental stability of n-doped materials with respect to oxidation by water is achieved at an electrode potential of -0.658V (vs.SCE) while stability with respect water and oxygen together is reached at +0.571V (vs.SCE).3 Electrode potentials for selected n-type compounds and a polymer are shown in Figure l,and while significant progress has been made in improving environmental stability,additional molecular engineering is needed.Here we utilize semi-empirical quantum chemical methods to calculate the relative stability of several derivatized heterocyclic compounds,as part of an effort to predict new,stable n-type compounds and polymers.