染料敏化太阳能电池短路电流密度的定量结构性质关系研究

Study on Quantitative Structure-property Relationship of Short-circuit Current Density in Dye-sensitized Solar Cells

采用全息定量构效关系(HQSAR)方法建立了香豆素类化合物结构与染料敏化太阳能电池(DSSCs)短路电流密度(J_(sc))参数之间的定量结构性质关系模型。获得最有效HQSAR模型(q^(2)_(cv)=0.846)的设置参数为“2~5”的片段大小,“307”的全息图长度以及“原子、键,以及供体和受体原子”的片段区分参数。采用两种验证方法(外部测试集验证和留一法交叉验证(LOO-CV))评估所开发的HQSAR模型质量。验证结果表明,所构建的模型具有良好的预测能力和稳定性。通过分析该模型的分子贡献图,找到了香豆素染料分子结构中有利于J_(sc)值提高的基团。因此,HQSAR方法可用于研究香豆素染料敏化太阳能电池的J_(sc)值。

The quantitative structure-activity relationship model between the structure of coumarin compounds and the short-circuit current density(J_(sc))of dye-sensitized solar cells was established by hologram quantitative structure-activity relationship(HQSAR)method.The setting parameters to obtain the optimal HQSAR model(q^(2)_(cv)=0.846)are fragment size of“2~5”,hologram length of“307”,fragment distinctions of“atoms,bonds and donor and acceptor atoms”.Two validation methods(external test set validation and leave-one-out cross-validation(LOO-CV))were used to evaluate the quality of the developed HQSAR model.The verification results show that the constructed model has good predictive ability and stability.By analyzing the molecular contribution map of the model,the groups that are beneficial to increase the J_(sc) value of coumarin dyes were found.Therefore,HQSAR method can be used to study J_(sc) values of coumarin dye-sensitized solar cells.