Substituent effects on the croconate dyes in dye sensitized solar cell applications: a density functional theory study
文献类型：期刊论文
| 作者 | Chitumalla, RK; Lim, MH; Gao XF(高兴发) ; Gao, XF; Jang, J
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| 刊名 | JOURNAL OF MOLECULAR MODELING
 |
| 出版日期 | 2015 |
| 卷号 | 21期号:11页码:297 |
| 关键词 | Croconate DSSC TiO2 Adsorption DFT/TDDFT Periodic DFT |
| 英文摘要 | 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. |
| 学科主题 | Biochemistry & Molecular Biology; Biophysics; Chemistry; Computer Science |
| 类目[WOS] | Biochemistry & Molecular Biology ; Biophysics ; Chemistry, Multidisciplinary ; Computer Science, Interdisciplinary Applications |
| 收录类别 | SCI |
| WOS记录号 | WOS:000364527300023 |
| 公开日期 | 2016-05-03 |
| 源URL | [http://ir.ihep.ac.cn/handle/311005/228825]  |
| 专题 | 中国科学院高能物理研究所 |
| 推荐引用方式 GB/T 7714 | 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. |
入库方式： OAI收割
来源：高能物理研究所
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