Abstract

This paper describes the results of calculations using the density functional method to determine the parameters governing charge transfer rates in stacks composed of “donor (D)–π-bridge–acceptor (A)–π-bridge–donor (D)” molecules. The Marcus theory is employed to calculate the reorganization energy, which is a property of individual molecules, and the charge transfer integral, which is calculated for molecular dimers. Another important structural property of the molecules is the side substituent of the acceptor block, that is, short linear or branched alkyl chains. These can influence the reorganization energy values and the morphology of the film, which, in turn, impacts the charge transfer integral. Finally, the Einstein–Smoluchowski formula is used to determine the electron and hole mobility for transport along the stacking direction. The calculated values are then compared to experimental data found in the literature for polymers with similar monomer units that only differ in the length of their acceptor block substituent.

中文翻译：

---

烷基取代基对 D-π-A-π-D 分子堆中电荷转移特性的影响

摘要

本文描述了使用密度泛函方法确定控制由“供体（D）-π-桥-受体（A）-π-桥-供体（D）”分子组成的堆叠中电荷转移速率的参数的计算结果。马库斯理论用于计算重组能（单个分子的属性）和电荷转移积分（针对分子二聚体计算）。分子的另一个重要的结构特性是受体嵌段的侧取代基，即短的直链或支链烷基链。这些可以影响重组能值和薄膜的形态，进而影响电荷转移积分。最后，Einstein-Smoluchowski 公式用于确定沿堆叠方向传输的电子和空穴迁移率。