Speaker
Orestis Alexiadis
Description
We investigate the assembling and structure of regioregular poly-3-hexylthiophene (Rr-P3HT) chains using classical molecular dynamics simulations. Taking into account recent experimental findings that give evidence to a semicrystalline ordering of the P3HT system where crystalline lamellae are periodically separated by interlamellar amorphous zones we have carried out detailed atomistic molecular dynamics (MD) simulations of the pure crystalline and pure amorphous phases of Rr-P3HT separately in order to generate fully relaxed configurations of model P3HT system representative of their true morphology (amorphous versus crystalline domains). The effect of temperature and system’s molecular weight (MW) is also investigated through a series of MD simulations in a wide range of temperatures from 225K to 600K and for two different P3HT systems (20-3HT and 30-3HT). In the pure crystalline phase the system is found to adopt a noninterdigited and tilted structure irrespective of temperature and MW consistent with XRD measurements. The inter-chain distance inside the crystal is not dramatically affected with increasing temperature; thus it is expected that temperature will have a minor effect in charge hoping in the direction of π-π stacking.
Primary authors
Orestis Alexiadis
(ICE-HT)
Vlasis G. Mavrantzas
(ICE-HT)
