On the microstructures of the bulk of P3HT amorphous films obtained from two protocols : insights from molecular dynamics simulations.

Abstract

An influential factor for the microstructure of semiconductor polymer films is the solvent chosen for their pro- cessing and subsequent performance as an active layer in electronic and optical devices. In this paper, we address

the solvent-polymer interplays by reporting a comparison between the microstructure of the bulk of poly(3-

hexylthiophene) (P3HT) films formed from two different simulation methodologies: using the o-dichloroben- zene (ODCB) as an aggregation chain parameter and a solvent-free protocol. In comparison to the length of an

ideal planar chain, the solvent caused an average reduction of 12% of oligomer chains. Whereas, in the other film, the reduction was around 30%. Furthermore, the solvent allowed pathways of π-interactions due to the cohesional-like distribution of the chains, indicating that the solvent also induces chain orientation affecting its microstructure.