摘要
合成两种D-A型三芳胺类空穴传输材料TPAIOS和TPDIOS,采用核磁共振谱和质谱对产物的结构进行表征。基于密度泛函理论对产物的结构和能级分布进行量子化学计算,其中最高占用轨道主要分布在三芳胺基团上、最低未占用轨道分布在咪唑基团上,表明分子具有典型的D-A结构。材料具有良好的成膜能力和空穴传输性能(TPAIOS:1.87×10^(-4)cm^2/(V·s),TPDIOS:1.30×10^(-4)cm^2/(V·s))。将TPAIOS和TPDIOS作为空穴传输材料应用于钙钛矿电池,未掺杂条件下电池效率为4.95%,明显高于p型掺杂的电池(2.25%)。
Two D-A type triarylamine hole transporting materials, such as TPAIOS and TPDIOS were synthesized and their structures were characterized by H-NMR and MS. The quantum chemical calculation of structures and energy levels of the obtained compounds were implemented based on density functional theory （DFT）, the highest occupied orbit was mainly located on triarylamine groups, while the lowest unoccupied orbit was localized on the imidazole groups. The results show that the molecules have typical D-A structure. The materials possess good film forming ability and hole mobility（TPAIOS： 1.87×10-4cm2/（V·s）, TPDIOS： 1.30×10-4cm2/（V·s））. The TPAIOS and TPDIOS are applied in perovskite solar cells as hole transport materials, conversion efficiency of 4.95% is achieved in undoped condition, and it is higher than conversion efficiency of 2.25% of p type doped solar cell.
出处
《太阳能学报》
EI
CAS
CSCD
北大核心
2015年第6期1522-1527,共6页
Acta Energiae Solaris Sinica
基金
国家高技术研究发展(863)计划(2012AA030307)
国家自然科学基金(21176180)
天津市应用基础及前沿技术研究计划(12JCYBJC30600)
