Structural and electronic properties of the P3HT-PCBM dimer: A theoretical Study

- We obtained two stable isomers of the supramolecular P3HT-PCBM dimer via DFT.
- Non-covalent bonds are formed between the P3HT and the PCBM in the P3HT-PCBM dimer.
- The energy gap of the dimer is reduced by about 70% with respect to isolated P3HT.
- There is a blue-shift on the maximum absorption peaks in the P3HT-PCBM dimer.