| With the continuous development of human society, the non-renewable energysources are also frequent emergency. According to the forecast of the internationalorganization of the world’s non-renewable energy consumption, coal will beexhausted in220years; the oil will be depleted in40years; natural gas use only60years. Thus, the energy issue is increasingly becoming a bottleneck restricting theinternational socio-economic development, if the human does not solve the problemof energy shortage in the limited time, the consequences will be very terrible.Humans are eager to find new energy sources. More and more countries have begunto implement the "Sunshine", the core of the program is the development of solarenergy resources and to seek a new power for economic development. The datashow that the energy from the sun accounts for more than99%of the total energy ofthe Earth, solar energy has been widely favored by people for its rich resources andno pollution and other advantages. When solar radiation is immediacy, whichrequires timely collection and storage of radiation energy, the method is the use ofdifferent energy converter to convert solar energy into other forms of energy: thecollector can convert solar energy into heat energy; Plants can convert solar energyinto biomass energy; In the universe vast solar sail can convert light energy intomechanical energy; Solar cells can convert solar energy into electrical energy. Thesolar cell is now common in utilization of solar energy in a way. Solar cell types arediverse, which made of silicon or inorganic compound semiconductor solar cellshave the highest conversion efficiency and the most mature technology. However,the battery manufacturing process complexity, high cost and process toxic and otherdisadvantages. Therefore, developed a new type solar cell is also an urgent problemin the research the author in this field at home and abroad. The new direction oforganic solar cells can be a good solution to above the problem. It has wide range ofsources of organic materials; lower cost; provide cheap electricity on a large scale. Ithas become the research focus of the scientific community. In this paper, we use PPVPTM as the research object, the choice of PPV groupas an electron donor and PTM group as an electron acceptor, we use quantumchemical methods to study the molecular theory. First, we make the molecular graphof organic molecules, in order to get a more accurate molecular graph, followed bythe use of density functional theory of DFT, B3LYP function and better6-31G (d)basis set on geometry optimization of PPVPTM. We choose TD-DFT to study theexcited state properties of the PPVPTM in the calculation of excited state propertiesusing the method of time-dependent density functional theory. Then, we get theabsorption wavelength of five singlet state, one of the strongest transitions inabsorption wavelength at383.53nm. Then the two-dimensional (2D) real spaceanalysis methods to analyze the electron-hole coherence, visual analysis ofthree-dimensional real space (3D) of the charge transfer characteristics of the organicmolecules visualized. This enables more intuitive research of the charge transfernature of the organic polymer molecules. Clearly reflect the nature of strengths andweaknesses, make some contributions to the future research on the molecular work. |
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