| Energy is the key factor for the economic development of all countries, with the non renewable resources gradually exhausted, looking for new energy sources become the most important problem. As a new type of clean energy, solar energy has been widely concerned about the advantages of its safety and no pollution, light quality, cheap, abundant reserves. The solar cell is a device that converts solar energy into electric energy. The main research of this paper is the donor materials in polymer solar cells. Since the discovery of the excellent performance of electron acceptor materials PCBM in 1995, scientists have turned to the research of new materials to find the excellent donor material.So in this paper, polymer donor material as a research object. We choose four different molecular X1、F2、X2、X6, The charge and energy transfer properties are studied. First of all, using the density functional theory in quantum chemistry, the B3LYP function and the 6-311G basis set are used to optimize the geometry of the four molecules. The excited state properties of these four molecules were obtained by using TD-DFT/CAM-B3LYP/6-311G(d,p) basis set, at the same time the highest occupied molecular orbital and the lowest for the unoccupied orbital and the energy difference between the two orbital were listed, we calculated the density of states by using GaussSum. Use origin8 describe absorption spectra, According to the excited state information calculated the molecular energy, oscillator strength. In order to further study the intramolecular lectron transfer, we use the three-dimensional real space analysis method (transition density, charge difference densities) for their visualization, transition density reveals the strength and direction of the transition dipole moment; charge difference densities reveals the intramolecular charge transfer direction. Through the study of the four kinds of molecular properties, can provide a theoretical reference for the future research of polymer solar cells. |
PDF Full Text Request