Morphology of a Bulk Heterojunction Photovoltaic Cell with Low Donor Concentration

Atomistic nonequilibrium molecular dynamics simulations have been used to model the morphology of small-molecule bulk heterojunction films formed by vapor deposition as used in organic photovoltaics. Films comprising C₆₀ and 1, 5, 10, and 50 wt % of 1,1-bis­[4-bis­(4-methylphenyl)­aminophenyl]­cyclohexane (TAPC) were compared to films of neat C₆₀. The simulations suggest that if holes can hop between donor molecules separated by as little as 1.2–1.5 nm, then a TAPC concentration of 5 wt % is sufficient to form a percolating donor network and facilitate charge extraction. The results provide an explanation for why low donor content organic photovoltaics can still have high efficiencies. In addition, the roughness, porosity, and crystallinity of the films were found to decrease with increasing TAPC content.