Evaluation of the Impact of Extended Conjugation on the Optoelectronic Properties Benzo[1,2-d:4,5-d′]bisoxazole Polymers.

Abstract

Very few conjugated hydrocarbons possess the properties necessary to be a two-dimensional pi-delocalized system. The low band gaps and planarity of these structures make them desirable to the solar and fuel cell industries. Four sets of polymers possessing benzobisazole nuclei were examined. The impact of the structural modifications on donor-acceptor behavior and thereby their electrochemical and optical properties were monitored. To access their potential success for use in photovoltaics, time dependent density functional theory (TD-DFT) DFT B3LYP/6-31G* was performed to obtain the HOMO, LUMO, and optical band gaps. In addition, the electrostatic potential maps and the frontier orbitals were examined.