三苯胺类染料敏化太阳能电池能量转化效率的全息定量构效关系研究

Study on the Hologram Quantitative Structure-Activity Relationship of the Power Conversion Efficiency of Triphenylamine Based Dye-Sensitized Solar Cells

研究构建了三苯胺类化合物分子结构与相应染料敏化太阳能电池能量转化效率(PCE)之间的全息定量构效关系(HQSAR)模型。当fragment distinction、fragment size、hologram length和principal components分别为“C、DA”、“4-7”、“199”和“6”时,可以获得最优HQSAR模型。采用外部测试集验证和留一交叉验证对所建立模型进行检验,外部测试集验证中CCC和Q_(F3)^(2)分别为0.933和0.892,留一交叉验证中q_(cv)^(2)和r^(2)分别为0.791和0.902,表明所建立模型具有较好的拟合效果和预测能力。通过所建立HQSAR模型的分子贡献图可知,环戊并二噻吩基团的存在有利于提高PCE值,长烷基链的存在可能降低PCE值。

The study constructed a hologram quantitative structure-activity relationship(HQSAR)model between the molecular structure of triphenylamine compounds and the power conversion efficiency(PCE)of the corresponding dye-sensitized solar cells.When the fragment distinction,fragment size,hologram length and principal components were"C,DA","4-7","199"and"6",the optimal HQSAR model can be obtained.The model was verlidated by external test set validaton and leave-one-out cross-validation(LOO-CV).The CCC and Q_(F3)^(2) of external test set validation were 0.933 and 0.892 respectively,the q_(cv)^(2) and r^(2) of LOO-CV were 0.791 and 0.902 respectively.The results of the two validation show that the established model has good fitting effect and predictive ability.From the molecular contribution maps of the established HQSAR model,it can be seen that the presence of cyclopentadithiophene groups was beneficial to increase the PCE value,and the presence of long alkyl chains may reduce the PCE value.