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

中文翻译：

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通过选择性氟化提高有机半导体中的电荷迁移率：一种基于量子力学观点的设计方法

提出了有机半导体分子的选择性氟化作为实现增强的空穴迁移率的手段。在此，将萘作为根分子系统进行检查，并在各个位置进行氟化。我们的量子化学计算表明，选择性氟化可以增强有吸引力的分子间相互作用，同时减少电荷陷阱。这些观察结果提出了一种设计原理，其中利用氟化作用以实现结晶形式的高电荷迁移率。通过将per应用于per，demonstrated是有机半导体材料的重要组成部分，从而证明了该设计原理的实用性。我们还表明，核自由度的量子力学观点对于电荷传输的可靠描述至关重要。