Bulk heterojunction scheme is representative of the plot of the molecular orbitals. The systems analysed depict equal behaviour to that of expected molecular orbitals. Calculation of the orbitals using DFT for a clustered geometry reveals qualitative resemblance to those produced by DFTB. The calculations are time-consuming requiring about a quarter of a day using DFT running in 16 processors. However, when DFTB technique is used the information is obtained in half an hour using 2 processors and using less computation cost.
As earlier stated 3D packing limits the movements on the structures and therefore diminishing the band gap fluctuation. 2D packing provides a better understanding of electronic behaviour. It exhibits tighter packing that favours small displacement of fullerene derivatives toward the polymer chain. Benzothiadiazole is still the most preferred position. Fullerene-fullerene interaction is enhanced in 2D packing by slightly shifting the buckyballs rather than placing them directly over the rings. There is a similarity between the average distance polymer-fullerene of the systems in 2D packing to that of 1D packing.
To sum up, it is possible to connect some of the electronic properties of the structure while considering the morphological arrangement according to the proposed conceptual and computational framework.
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