Research On The Prediction Model Of The Performance Parameters Of Dye-Sensitized Solar Cells And Related Dyes

Dye sensitizers play a role in absorbing visible light and supplying electrons in dye-sensitized solar cells(DSSCs),which have a decisive impact on the power conversion efficiency(PCE)of DSSCs.The application of quantitative structure activity relationship(QSAR)to study the relationship between the molecular structure parameters of dye sensitizers and PCE is of great significance,which makes up for the shortcomings of high test cost and long cycle.Hologram QSAR(HQSAR)is a 2.5D-QSAR method that can easily and quickly predict the properties of compounds.Topomer Co MFA is a combination of Co MFA and Topomer,and is also a QSAR method for analyzing the relationship between molecular structure parameters and chemical properties.Therefore,based on HQSAR and Topomer Co MFA methods,a QSAR model was established between the molecular structure parameters of dye sensitizers and related PCEs.Dye sensitizers include coumarins,carbazoles,phenothiazines,indoles,and triphenylamines.and aromatic amines.The performance of the established model is evaluated by leave-one-out cross-validation and external test set validation.The results show that the established models have good robustness and predictive ability.In coumarin sensitizers,the presence of thiophene groups in the compound structure will significantly increase the PCE value,and the increase in the number of benzene ring groups will significantly reduce the PCE value.In carbazole sensitizers,the presence of the phenylpropylthiadiazole group in the compound structure will reduce the PCE value,and the presence of the benzene ring and the same R group directly connected to the N atom of the carbazole group p-carbazole the properties of the compound have no effect.In phenothiazine sensitizers,the presence of benzene ring,thiophene and furan groups in the compound structure is beneficial to improve the PCE value.In indole sensitizers,the presence of benzodiazole,benzotriazole,thiophene and quinoxaline groups in the compound structure will significantly increase the PCE value,and the presence of benzene ring and ethylene-triyltriphenyl will significantly increase the PCE value.Reduce the PCE value of indole compounds.Among triphenylamine sensitizers,the presence of cyclopentathiophene groups in the compound structure is beneficial to increase the PCE value,while the presence of long alkyl chains may decrease the PCE value.In aromatic amine sensitizers,the presence of pyrimidine,thiophene and furan groups in the compound structure is beneficial to increase the PCE value and the presence of C≡C will reduce the PCE.The above results show that the use of HQSAR and Topomer Co MFA methods to study the influence of the molecular structure parameters of dye sensitizers on the relevant PCE values has certain guiding significance for improving the PCE values of compounds.