In this work, we report a new cyclic molecule, [8]Cyclo-1, 4-naphthylene [8-CN], that can act as an effective hole transport molecule. Based on First principle calculation we have quantified the reorganization energy of the compound to explore its efficiency as a hole transport molecule. Further, the molecule was functionalized with several electron donating (ED)/withdrawing(EW) groups to investigate the effect on the hole/electron transport property. We have found that the energy difference between indium tin oxide (ITO) work function and HOMO energy of ED group substituted [[8-CN] are almost comparable while the situation is not suitable for EW group substituted [8-CN].

在这项工作中，我们报告了一个新的环状分子[8] Cyclo-1，4-萘[8-CN]，它可以作为有效的空穴传输分子。基于第一原理计算，我们已经量化了该化合物的重组能，以探索其作为空穴传输分子的效率。此外，用几个给电子（ED）/吸电子（EW）基团对该分子进行功能化，以研究其对空穴/电子传输性质的影响。我们发现，氧化铟锡（ITO）功函数与ED基取代的[[8-CN]的HOMO能量之间的能量差几乎可比，而这种情况不适用于EW基取代的[8-CN]。