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

被引：203

作者：

Sang-aroon, Wichien ^{[1
,2
]}

Saekow, Samarn ^{[1
]}

Amornkitbamrung, Vittaya ^{[1
,3
]}

机构：

[1] Khon Kaen Univ, Fac Sci, Dept Phys, Integrated Nanotechnol Res Ctr, Khon Kaen 40002, Thailand

[2] Rajamangala Univ Technol Isan, Fac Engn, Dept Chem, Khon Kaen 40000, Thailand

[3] CHE, Thailand Ctr Excellence Phys, Minist Educ, Bangkok 10400, Thailand

来源：

JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY | 2012年 / 236卷

关键词：

Monascus purpureus; Natural dyes; Natural pigments; Dye-sensitized solar cell; DFT calculations; POLARIZABLE CONTINUUM MODEL; HIGH-EFFICIENCY; OXIDE; INJECTION; PIGMENTS; FLUORESCENCE; CONVERSION; ENERGIES; SOLUTES; SOLVENT;

D O I：

10.1016/j.jphotochem.2012.03.014

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

This work presents a theoretical study of electronic and redox properties of Monascus dyes using OFT 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 (I-/I-3(-)) corresponding to ability of electron transfer from the dye excited state to TiO2 and charge regeneration after photooxidation process, respectively. (C) 2012 Elsevier B.V. All rights reserved.

引用

页码：35 / 40

页数：6

共 51 条

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[Anonymous], CHEM PHYS LETT

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