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含中氮茚有机太阳能电池染料敏化剂的分子设计

Li-Mei. Hou,Zhi. Wen,Yin-Xiang. Li,Hua-You. Hu,Yuhe Kan,Zhong-Min. Su

Acta Physico-chimica Sinica（2015）

Cited 5|Views3
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Abstract
采用密度泛函理论(DFT)和含时密度泛函理论(TD-DFT)方法研究了9个新的中氮茚[3,4,5-ab]异吲哚(INI)为给体的染料敏化剂性质.对影响电池效率的光捕获效率、电子注入、染料再生和电荷复合等重要因素与D5和D9染料进行了对比.计算表明,设计的INI系列敏化剂在440-500 nm内有最大吸收峰,表现出明显的电荷分离特征.INI2具有比D9染料更高的最大理论短路电流.Fukui反应指数计算指出INI2的亲核加成最易实现.染料分子在二氧化钛(101)面吸附计算表明,染料INI2以间接注入途径实现电子注入.综合计算结果,中氮茚INI染料有希望作为性能优良的染料敏化剂而得到应用.
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Key words
Indolizino [3,4,5-ab] isoindole,Dye-sensitized solar cell,Electronic absorption spectrum,Light-harvesting efficiency,Density functional theory,Time-dependent density functional theory
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