Computational Screening of Chiral Organic Semiconductors: Exploring Side-Group Functionalization and Assembly to Optimize Charge Transport

Molecular materials are challenging to design as their packing arrangements, and hence properties, subject subtle variations in the interplay of soft intermolecular interactions. Rational new molecular with tailored properties is currently hampered by difficulty predicting how a candidate molecule will pack space control particular polymorph obtained experimentally. Here, we develop rapid screening approach aid material process, which then applied predict charge-transfer 1344 helicene compounds that have potential organic electronic materials. Our bridges gap between single-molecule design, assembly, resulting charge-carrier mobilities. We find fluorination significantly improves electron transport over 200%, while side groups containing triple bonds largely lead improved transfer integrals. validate our through use full crystal structure prediction for most promising confirm presence favorable motifs maximize charge mobility.