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Figure 1. Schematic diagram of the molecular splicing workflow for designing D-π-D molecules.

Fragment-based molecular splicing design of the π structures
The rules for designing the intermediate π splicing are as follows: (1) the structure should be as conjugated
as possible, with high molecular planarity; (2) the number of atoms in the molecule should range between
100 and 200. The library of basic molecular fragments includes ethylene, benzene rings, naphthalene,
pyrrole, furan, thiophene, carbazole, and dibenzothiophene, as these molecules exhibit excellent charge
transport properties due to their intermolecular interactions. Using these eight molecular fragments as the
basic backbone for molecular splicing, the intermediate π molecular splicing process is shown in Figure 1.

The fragment splicing algorithm developed for π molecules follows a strategy where the molecular library A
is updated in each iteration, while the basic molecular library B remains fixed. This approach is analogous to
performing molecular fragment growth on the molecules in library A during each iteration. Generally, the
process consists of the following four steps. (i) Identification of Splicing Sites: Identify all potential splicing