Density Functional Theory Study on Organic Dye Sensitizers Containing Bis-dimethylfluorenyl Amino Benzofuran |
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Authors: | Cai-rong Zhang, Zi-jiang Liu, Yu-hong Chen, Jun Ma, Hong-shan Chen, Mei-ling Zhang |
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Abstract: | The geometries,electronic structures,polarizabilities and hyperpolarizabilities,as well as the UV-Vis spectra of the two organic dye sensitizers containing bis-dimethylfluorenyl amino benzofuran were studied via density functional theory (DFT) and time-dependent DFT.The features of electronic absorption spectra were assigned on account of the agreement between the experiment and the calculations.The absorption bands in visible region are related to photoinduced electron transfer processes, and the dimethylfluorenyl amino benzobfuran groups are major chromophore thatcontributed to the sensitization of photo-to-current conversion.The role of vinylene group in geometry,electronic structure and spectra property is analyzed according to the comparative study of the dyes. |
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Keywords: | Dye sensitizer Electronic structure Density functional theory Absorptionspectra |
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