Electronic properties of conjugated polymers studies by quantum molecular dynamics simulations

Abstract

The growing interest in using organic materials, specifically polymers, as active media for optoelectronic devices demands a deep knowledge of the properties and behaviour at the molecular level. The lack of experimental studies at the molecular scale drives the attention to theoretical methods used to solve the Schrodinger equation of large clusters with suitable approximations. Here we present the structural and dynamic results obtained for individual molecules of poly(p-phenylene vinylene) (PPV) and polydiacetilene (PDA), through self-consistent molecular dynamics calculations with semi-empirical quantum chemistry at the complete neglect of differential overlap (CNDO).