Research On Single-molecule Organic Solar Cells Based On POSS (T8) Bridge

The traditional solar cells of silicon that it's production with high energy consumption and pollution.The organic solar cells compared with the traditional silicon solar battery,the organic solar cells can use of modern large-scale production of organic chemical industry.There are some advantages of organic solar cells,such as soft,thin,and low production cost.We will use the classical dynamics and quantum chemistry theory simulation method to explore the single molecule organic solar cell of being besd on the functionalized polyhedral oligomeric silsesquioxane?POSS?as the bridging process.We will explore the solar cells of elicitor separation process,electron transfer rate and composite in front along the polaron challenging problems.So we can provide the theoretical basis for the study of the organic solar cells.Therefore,the paper mainly include three parts.1?There are 6 configurations of POSS,such as T4?T6?T8?T10?T12_D2d?T12_D6h that we were studied Molecular orbital and solar cells by using B3LYP+GD3/6-31g* method.It is known that only T8 has the smallest barrier depth,and has a higher HOMO level and lower LUMO level.It is from the stability analysis of the structure,T8 is a cubic structure with high symmetry and stability.Based on the comparative analysis,the T8 is the most favorable configuration of organic solar cells in these 6 configurations.2?The Dimmer configuration of C70?T8?without POSS?subPC?was studied.Here we designed two configurations of subPC-C70-U and subPC-C70-B.Firstly,the B3LYP+GD3/6-31g* method was used to optimize the structure of the vacuum model and the solvent?PCM?model.Based on this configuration,the molecular orbital,TDDFT,open circuit voltage and the absorption spectra were calculated.3?By analyzing the electronic excited state of subPC-C70-U in the PCM model has low absorption excitation energy of 2.49 eV and electronic transition of low excitation energy is 2.45 eV,the open circuit voltage is 1.52 V and the experimental values closest to the experimental value of 0.92¹.08 V.From the absorption spectrum analysis,has a stronger absorption peak and a wide range of absorption spectrum.The absorption excitation energy of subPC-T8-C70-U is tenth.when the 2.43 eV is excited in the state of second absorption,and the excited state of 2.70 eV is the lowest.The open circuit voltage,the open circuit voltage of the PCM model is 1.65 V,and the open circuit voltage is close to the experimental value.The absorption spectra,the absorption enhanced spectra,mainly in blue,green,indigo spectrum spectral range.In the subPC-T8-C70-B and subPC-T8-C70-U configurations,the subPC-T8-C70-U configuration is more suitable for the configuration of single molecule organic solar cell.Based on the above analysis,it is known that the subPC-T8-C70-U configuration of the subPC-T8-C70-U configuration and subPC-C70-U configuration increases 0.13 V on the open circuit voltage,which is beneficial to the increase of PCE.The absorption spectrum,the range of the green spectrum is broadened,which is beneficial to absorb more photons in the spectral range and increase the range of the light wave.It has a relatively low energy in the excited states and the transition states,which is favorable for the electron transition,which can lead to more excitation and more carriers to the opposite electrode.It is a good reference for the study of the electronic excitation and carrier transport in the organic solar system.