In this work, a series of co- and homo-oligomers consisting 2-fluoroaniline (FA) and aniline (A) were studied as active p/n-conducting materials for use in the charge storage applications using the density functional theory (DFT) approach. The calculations were performed on the di-, tetra-, hexa-, and octamer derivatives of co-oligo(FA-A), oligo(FA), and oligo(A) in their undoped and both the p- and n-doped phases. The calculated results were used to evaluate the extent of the π-conjugation length, band gap energy, charge carrier injection rate, ionization potential, and electron affinity of co-oligomers with respect to the parent oligomers. A further characterization of the oligomers was performed through the UV-visible spectral characteristics computed by the time-dependent DFT. The results obtained were extrapolated to the infinite chain length to investigate the influence of fluorine substitution on the observed behavior of the corresponding polymers. More satisfactory properties were obtained for the co-polymers in both the p- and n-doped species with respect to poly(FA), reflecting their hole and electron transport facilities for conductivity.

在这项工作中，使用密度泛函理论（DFT）研究了由2-氟苯胺（FA）和苯胺（A）组成的一系列共聚和均聚低聚物作为活性p / n导电材料，用于电荷存储应用方法。对co-oligo（FA-A），oligo（FA）和oligo（A）的未掺杂以及p和n掺杂的二，四，六和八聚体衍生物进行了计算阶段。计算结果用于评估π的范围相对于母体低聚物的-共轭长度，带隙能量，电荷载流子注入速率，电离电势和电子亲和力。低聚物的进一步表征是通过依赖于时间的DFT计算的紫外可见光谱特性进行的。将获得的结果外推至无限链长度，以研究氟取代对相应聚合物观察到的行为的影响。相对于聚（FA），p掺杂和n掺杂物质中的共聚物均获得了更令人满意的性能，这反映了其空穴和电子传输设施的导电性。