Molecular simulations of poly(3-alkylthiophene)s : thermochromism and transport behaviour of dopants

Abstract

The solubility, processability, environmental stability and thermochromism of poly(3-alkylthiophenes) (P3ATs) in comparison with other π-conjugated conducting polymers make these materials attractive choices for both theoretical and experimental investigations of polymers with electrical and optical activity. In the work reported here the thermochromic phenomena and dopant transport behavior in these materials are studied on an atomic level by using molecular mechanics (MM) and molecular dynamics (MD) simulations.