2,2′,7,7′-tetrakis(N,N-di-p-methoxyphenyl-amine)9,9′-spirobifluorene represents one of the most effective hole transporting materials in high efficiency perovskite solar cells. Due to the electronic structural diversity of the perovskite material, 20 spirobifluorene derivatives were designed based on the 2,2′,7,7′-tetrakis(N,N-di-p-methoxyphenyl-amine)9,9′-spirobifluorene structural template aiming to achieve suitable energy level alignment with perovskite materials that have lower valence band maximums. The designed molecules aim to obtain better absorption spectrum complementation with low-dimensional perovskite materials to eventually get solar cells with ideal efficiencies. The geometry changes caused by different substitutions of diphenylamine groups, the highest occupied molecular orbital energy level regulations by the introduction of nitrogen atoms and methoxy groups on different sites, the reorganization energy variations and the absorption spectra of all the novel structures were carefully predicated and compared with available experimental data. The relationships between the structural variations and the electronic and energy changes are qualitatively and quantitatively discussed.

2,2'，7,7'-四（N，N-二-对甲氧基苯基胺）9,9'-螺二芴代表高效钙钛矿太阳能电池中最有效的空穴传输材料之一。由于钙钛矿材料的电子结构多样性，基于2,2'，7,7'-四（N，N-二-对-甲氧基苯基-胺）9,9'-螺二芴结构模板，旨在与具有较低价带最大值的钙钛矿材料实现合适的能级对准。设计的分子旨在利用低维钙钛矿材料获得更好的吸收光谱互补，从而最终获得具有理想效率的太阳能电池。仔细地预测和比较了由二苯胺基团的不同取代引起的几何形状变化，通过在不同位置引入氮原子和甲氧基基团而占据的最高分子轨道能级的规律，重组能变化和所有新结构的吸收光谱与可用的实验数据。