Study Of Ground And Excited States For DATT

Organic semiconductor is one of the important research subjects in organicelectronics, because it has good development prospects and commercial value andbecome a focus of study in recent years. Organic semiconductor materials have widesources, the molecular structure is easy to adjust, make the organic semiconductortransistor relative to inorganic transistor has certain advantages, but if you want toachieve large-scale industrialization, organic semiconductor tube must further reducethe cost, simplifying the process, improve the stability. So, research design andpreparation of new organic semiconductor materials is particularly important.Solar energy for its abundant, no pollution to the environment has attractedmore and more people from all walks of life’s favor. In recent years, the developmentand utilization of solar energy has been one of the key subject to study. The workingprinciple of solar cell is generated electron-hole pairs in the light of the organicsemiconductor material, the photocurrent and photovoltage by photovoltaic effect, inorder to achieve energy conversion, the conversion of light energy into electricalenergy.In the early nineteen fifties years, the United States Baer lab has successfullydeveloped solar battery photoelectric conversion[1], created a precedent. Although itsefficiency is high, but because of its complex process, material demanding,expensive, and difficult popularization. At present, the solar cell made of organicsemiconductor material because of low cost, simple production process, goodperformance and wide popularity among people. Among them, and solar cell fivebenzene crystal, the highest energy conversion efficiency can reach8.5%, close tothe level of amorphous silicon. The chemical structure of organic molecules and theexcited state properties, are of important guiding significance to the rational designand development of solar battery.Electronic structure and optical properties of the Dianthra[2,3-b:20,30-f]thieno[3,2-b]thiophene-DATT two carboxymethyl-anthranilic-thiophene, time-dependent density functional (TD-DFT) methods are studied, we are now usingquantum chemical method, the scientific community more highly theoretical studyof the child. First of all, to make the basic structure of organic molecules. In order toget more accurate molecular structure model, we use density functional (DensityFunctional Theory, DFT) B3LYP function theory and better6-31G (d) group of twocarboxymethyl-anthranilic-thiophene on molecular geometry optimization.Because of the nature of the excited state of organic molecules is undoubtedly thekey factors can influence the industry and life is put into production, so our mainwork is to use their excited state properties of two-dimensional (2D) andthree-dimensional (3D) real space analysis method is further analysis. Using the2Dspatial analysis method to study DATT in the excited states of electron-holecoherence. Using the3D spatial visualization analysis method of organic moleculeswill charge transfer characteristic of visualization. It can charge of twocarboxymethyl-more intuitive2-amino-thiophene molecule transfer properties,clear the advantages and disadvantages of its properties.Finally, using TD-DFT to calculate the state characteristics of DATT excitationresults are compared with the experimental conclusion.