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Substituent effects on the croconate dyes in dye sensitized solar cell applications: a density functional theory study
Chitumalla, RK; Lim, MH; Gao XF(高兴发); Gao, XF; Jang, J
2015
发表期刊JOURNAL OF MOLECULAR MODELING
卷号21期号:11页码:297
摘要Using the density functional theory (DFT), we studied two model croconate dyes, one with an electron-donating substituent (CR1) and the other with an electron-withdrawing group (CR2). The geometric, electronic, and optical properties of these dyes were compared. Upon switching from CR1 to CR2, a considerable bathochromic shift was observed in the electronic absorption spectrum. We also investigated the adsorption behavior of the two dyes on a TiO2 (101) anatase surface by employing periodic DFT simulations. The periodic electronic-structure calculations revealed that the diketo group of CR1 bound more strongly to the TiO2 surface than that of CR2, with a binding strength comparable to that of a typical organic D-pi-A dye. In this work we evaluate in particular the effect of the electron withdrawing/donating nature of the substituent on the electronic, optical, and adsorption properties of the croconate dyes. Finally, we hope that the present study will help in the design of highly efficient dyes for dye sensitized solar cells by considering substituent effects.
文章类型Article
关键词Croconate DSSC TiO2 Adsorption DFT/TDDFT Periodic DFT
学科领域Biochemistry & Molecular Biology; Biophysics; Chemistry; Computer Science
DOI10.1007/s00894-015-2845-4
收录类别SCI
WOS类目Biochemistry & Molecular Biology ; Biophysics ; Chemistry, Multidisciplinary ; Computer Science, Interdisciplinary Applications
WOS记录号WOS:000364527300023
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被引频次:1[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.ihep.ac.cn/handle/311005/228825
专题多学科研究中心
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Chitumalla, RK,Lim, MH,Gao XF,et al. Substituent effects on the croconate dyes in dye sensitized solar cell applications: a density functional theory study[J]. JOURNAL OF MOLECULAR MODELING,2015,21(11):297.
APA Chitumalla, RK,Lim, MH,高兴发,Gao, XF,&Jang, J.(2015).Substituent effects on the croconate dyes in dye sensitized solar cell applications: a density functional theory study.JOURNAL OF MOLECULAR MODELING,21(11),297.
MLA Chitumalla, RK,et al."Substituent effects on the croconate dyes in dye sensitized solar cell applications: a density functional theory study".JOURNAL OF MOLECULAR MODELING 21.11(2015):297.
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