Enhancing charge mobilities in organic semiconductors by selective fluorination: a design approach based on a quantum mechanical perspective

摘要: Selective fluorination of organic semiconducting molecules is proposed as a means to achieving enhanced hole mobility. Naphthalene examined here root molecular system with performed at various sites. Our quantum chemical calculations show that selective can enhance attractive intermolecular interactions while reducing charge trapping. Those observations suggest design principle whereby utilized for high mobilities in the crystalline form. The utility this demonstrated through an application perylene, which important building block materials. We also mechanical perspective nuclear degrees freedom crucial reliable description transport.