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采用密度泛函理论研究氮功能化对蒄类化合物几何构型、电子结构及载流子传输性质的影响.结果表明,引入杂N原子可以线性降低前线轨道能级,增强电子注入能力与空气稳定性,且邻位掺杂较迫位和均匀掺杂调节效果更为显著.其中,十二氮杂蒄(12ac)具有新颖的“碗状”构型和高的电子亲和势(3.45 eV),是潜在的空气稳定电子传输材料构筑单元.理论预测室温下2,6,10-三对甲氧基苯基-3,4,7,8,11,12-六甲氧基三氮杂蒄(3b)晶体的电子迁移率为0.242 cm2/V s,预计是良好的电子传输材料,值得进一步器件化研究.
The effects of nitrogen functionalization on the geometrical configuration, electronic structure and carrier transport properties of stilbene compounds were investigated by using density functional theory. The results show that introduction of heteroatoms can linearly reduce the frontier orbital energy level and enhance the electron injection ability and air stability (12ac) has a novel “bowl-like” configuration and a high electron affinity (3.45 eV) is a potential building block of air-stable electron transport materials. The theoretical prediction of 2,6,10-tri-p-methoxyphenyl-3,4,7,8,11,12-hexamethoxy triazepine The electron mobility of 蒄 (3b) crystal is 0.242 cm2 / V s, which is expected to be a good electron transport material and deserves further study on device.