Effect of the linkage position in ruthenium dyes on the photoelectrochemical perfomance |
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| Authors: | Yuan-Qing Lei Jia-Qi Zhou Jian Wang Guang-Xin Gu Hao Guo Ran Jia |
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| Institution: | 1. Department of Chemistry, Fudan University, 220 Handan Road, 200433 Shanghai, PR China;2. College of Big Data and Information Engineering, Guizhou University, Huaxi District, 550025 Guiyang, PR China;3. Institute of Theoretical Chemistry, Jilin University, 130023 Changchun, PR China |
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| Abstract: | A series of newly designed Ru-dyes constructed with Ru(bpy)(bpp)Cl]+ (bpp?=?2,6-bis(N-pyrazolyl)pyridine, bpy?=?bipyridine) as template were evaluated by studying the frontier molecular orbital energy, charge distribution, absorption spectrum, light harvesting efficiency, as well as photogenerated current density by using (time-dependent) density functional theory. The calculation results reveal that the light harvesting efficiency and current density are enhanced with only one linkage group attached onto the 4 site of pyridine ligand. Mounting the linkage groups to 3 or 3′ position on pyridine ligand introduces super strong UV absorption. |
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| Keywords: | DSSC Ruthenium dyes Absorption spectrum Light-harvest efficiency |
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