Charge Transport through Discrete Crystalline Architectures

Multitudes of novel pi-conjugated materials have gained tremendous attention with potential applications in next-generation electronic devices as they are chemically programmable, mechanically flexible, and lightweight. Modulating the intermolecular interactions emerging from the pi-conjugated molecules govern crystal packing and plays a pivotal role in designing molecular organic semiconductors. Determining the dynamic origin of charge transport in organic crystals from a molecular perspective has often proved challenging. In this Perspective, we have compiled effective methods to regulate the charge transport characteristics of functional organic materials in their crystalline phase. The ardent efforts in designing advanced materials with desirable charge transport properties from a theoretical perspective by our group are emphasized.