Density functional theory study on the electronic structure of Monascus dyes as photosensitizer for dye-sensitized solar cells

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• 作者：Wichien Sang-aroon^a ; ^b ; ^{wichien.sa@rmuti.ac.th} ; Samarn Saekow^b ; Vittaya Amornkitbamrung^b ; ^c ; ^{vittaya@kku.ac.th}
• 关键词：Monascus purpureus ; Natural dyes ; Natural pigments ; Dye-sensitized solar cell ; DFT calculations
• 刊名：Journal of Photochemistry and Photobiology A ; Chemistry
• 出版年：2012
• 期刊代码：66_10106030
• 类别：ch
• 出版时间：15 May, 2012
• 卷：236
• 期：Complete
• 页码：35-40
• 文件大小：698 K

摘要

This work presents a theoretical study of electronic and redox properties of Monascus dyes using DFT and TDDFT with B3LYP/6-31+G(d,p) level. The dye properties in solvent environment were carried out with IEF-PCM(UAKS)/TDDFT/B3LYP/6-31+G(d,p) method. The ground and excited state oxidation potentials as well as electron injection from the dyes to semiconductor TiO₂ are reported. The calculation shows that all of the dyes can potentially be good photosensitizers in DSSC. Their LUMOs lie over the E_cb of TiO₂ and their HOMOs lie under the reduction potential energy of the electrolytes corresponding to ability of electron transfer from the dye excited state to TiO₂ and charge regeneration after photooxidation process, respectively.