Multiscale analysis of the effect of micro-phase separation on the charge transfer at the PEDOT:PSS and P3HT:PCBM layer interface

摘要

The influence of micro phase behavior on the charge transfer at the interface between PEDOT:PSS and P3HT:PCBM layers was studied using multiscale analysis. Calculated Flory-Huggins parameters indicated that the PEDOT attracts P3HT and repulses PCBM that agrees well with the experimental observation of the development of P3HT rich interface during the BHJ layer formation. Based on the calculated Flory-Huggins parameters, mesoscale DPD simulations were conducted for PEDOT:PSS and P3HT:PCBM layers. Results were mapped to the CG (coarse grained) and then atomistic scales where atomistic details of the interface were studied. The density of nonbonding close contacts including that from reorientation between PEDOT and P3HT was quantified, vibronic coupling and carrier transfer efficiency were discussed.