The spatial packing modes of organic hole transporting materials exert a significant effect on the charge mobility. However it is difficult to reasonably design the materials with high-charge transfer performances due to the limits of the data regarding crystal structures. In this work, molecular dynamics simulation was used to find the new spatial packing ways of organic photoelectric materials containing oligothiophene based on randomly distributed initial structures. This work lays a theoretical foundation for designing favorable organic carrier transporting materials.
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