Simulating Photosynthesis - Exploring The Application Of Chlorophyll Molecular Derivatives In Solar Cells

Green plants for photosynthesis of organelles is the chloroplast, the main components of the chloroplasts of chlorophyll is magnesium porphyrin, porphyrin molecules can convert solar energy into chemical energy plant required.The researchers to pick up the porphyrin molecules and on the basis of the synthesis of new porphyrin derivatives were constantly, and mimic photosynthesis mechanism,as a sensitizer dyes used in solar cells, make the complete light energy into electricity is an important process.The synthesis and properties of porphyrin compounds is the main research means a large number of experiments, the blindness of failure in the process of experiment and experiment is the main problems.Therefore this topic by using density functional theory to the principles of quantum mechanics to study the brin the nature of the compound molecular simulation of their molecular structure, atomic charge, molecular orbital energy level, infrared spectrum and ultraviolet spectrum, and to explore different location,different types of substituent effects on the material properties.Simulate the design theory for dye sensitizer of new molecules, making it better application in solar cells.1. Carbazole replace zinc phthalocyanine dye sensitization performance researchThe density functional theory(DFT) B3 LYP level with 6-31 g basis set to study the vinyl carbazole(C6H11N) replace the effect of zinc phthalocyanine structure.Introduced on surrounding other location at the same time- for the electronic properties of NH2- and electronic absorption properties of F atoms,further analysis after the introduction of push-pull electronic base to replace the influence of zinc phthalocyanine. By theoretical simulation of their molecular structure and atomic charge, HOMO and LUMO orbit and infrared spectrum, and found that after replacing the energy level difference compared with the three molecules can not replace the zinc phthalocyanine molecule poor decreases, and at the same time, with recent Zn[PcH15R] and Zn[PcH9R]F6 the infrared spectrum of two molecules have also been a certain degree of redshift, illustrates the R matrix introduced to enhance the performance of zinc phthalocyanine dye sensitized,while the introduction of the electronic base- F has a tendency to make the sensitizing enhancement.2. Phenyl replace porphyrin molecular nature of the studyOf zinc porphyrin molecules and R(-C6H5,- C6H4NH2,-C6H4PH2) after the substitution of the four molecular structure optimization, the theory of simulated their ultraviolet spectrum, infrared spectrum, molecular structure, etc.Results show ZnPor(C6H5) 4 of this molecule of the HOMO and LUMO energy level difference of the orbit were reduced, and the ultraviolet and infrared spectrum compared with the spectra of the zinc porphyrin molecules replace also produced a certain degree of redshift, illustrates the molecule as a better dye sensitizing agent used in solar cells, provides a theoretical basis for experiment.