External Electric Field-dependent Photoinduced Electron Transfer Of Porphyrin-oligothiophene-fullerene Triads In BHJ Solar Cell

How to efficient use of solar energy and effective to protect the environment, to understand the nature of photosynthesis and the life process, using modern photochemical studies of electronic excited state technology deepened the human exploration of the material world, the new reaction, a new information processing technology in the search for new energy, new materials and other high-tech fields have attracted a lot of attention. Photochemical principle of solar cells as an important photoelectric component, photoelectric conversion, has the advantages of permanent, clean and flexibility. Inorganic solar cells photoelectric conversion can reach 24%, but in the environmental protection, material sources, the cost of materials, etc., compared with organic solar cells, there is a certain gap, it is so, organic solar cells gradually become important research hotspot, further improve the photoelectric conversion efficiency has been the science researchers the pursuit to new heights.This thesis mainly choose Por-4T-C60, Por-8T-C60 as the research object, research photoinduced charge transfer and energy transfer, electrons and holes coherence, as well as the excited state properties. Through 3D visualization technology photoinduced charge transfer process visualization, thus further reveal the organic material in the excited state of charge transfer and energy transfer mechanism, clear the direction of the charge transfer at the same time. Use GaussView 5.0 build a molecular system model, using the density functional method, B3LYP functional and 6-31G (d) basis set for the donor and receptor ground state’s geometry optimization, all of the theoretical calculation using Gaussian 09 software. Based on the theory of Marcus, study molecules can free energy of the charge transfer and restructuring, further discuss the influence of the photoelectric conversion efficiency.