title: Theoretical studies on effective metal-to-ligand charge transfer characteristics of novel ruthenium dyes for dye sensitized solar cells.
abstract: The development of ruthenium dye-sensitizers with highly effective metal-to-ligand charge transfer (MLCT) characteristics and narrowed transition energy gaps are essential for the new generation of dye-sensitized solar cells. Here, we designed a novel anchoring ligand by inserting the cyanovinyl-branches inside the anchoring ligands of selected highly efficient dye-sensitizers and studied their intrinsic optical properties using theoretical methods. Our calculated results show that the designed ruthenium dyes provide good performances as sensitizers compared to the selected efficient dyes, because of their red-shift in the UV-visible absorption spectra with an increase in the absorption intensity, smaller energy gaps and thereby enhancing MLCT transitions. We found that, the designed anchoring ligand acts as an efficient "electron-acceptor" which boosts electron-transfer from a -NCS ligand to this ligand via a Ru-bridge, thus providing a way to lower the transition energy gap and enhance the MLCT transitions.
authors.affiliation: Department of Chemical Engineering, National Taiwan University of Science and Technology, Taipei 106, Taiwan, ROC.
authors.forename: Huei-Tang
authors.initials: HT
authors.lastname: Wang
authors.forename: Fadlilatul
authors.initials: F
authors.lastname: Taufany
authors.forename: Santhanamoorthi
authors.initials: S
authors.lastname: Nachimuthu
authors.forename: Jyh-Chiang
authors.initials: JC
authors.lastname: Jiang
mesh_terms: D004396:Coloring Agents / Q000737:chemistry*; D008024:Ligands; D008670:Metals / Q000737:chemistry*; D008962:Models, Theoretical; D012428:Ruthenium / Q000737:chemistry*; D012993:Solar Energy; D013055:Spectrophotometry, Infrared; D013056:Spectrophotometry, Ultraviolet
chemical_list: D004396:Coloring Agents; D008024:Ligands; D008670:Metals; D012428:Ruthenium
references.citation: J Am Chem Soc. 2003 Apr 9;125(14):4381-7
references.pmid: 12670263
references.citation: Chem Commun (Camb). 2008 Jun 21;(23):2635-7
references.pmid: 18535691
references.citation: Inorg Chem. 1999 Dec 27;38(26):6298-6305
references.pmid: 11671348
references.citation: J Am Chem Soc. 2005 Dec 7;127(48):16835-47
references.pmid: 16316230
references.citation: J Am Chem Soc. 2008 Aug 13;130(32):10720-8
references.pmid: 18642907
references.citation: ACS Nano. 2010 Aug 24;4(8):4337-43
references.pmid: 20731419
references.citation: Langmuir. 2011 Dec 6;27(23):14248-52
references.pmid: 21999751
references.citation: J Phys Chem A. 2011 Apr 21;115(15):3596-603
references.pmid: 21428400
references.citation: J Mol Graph Model. 2010 Nov;29(3):498-505
references.pmid: 21036083
references.citation: J Am Chem Soc. 2011 May 25;133(20):8005-13
references.pmid: 21513301
references.citation: J Chem Theory Comput. 2008 Jan;4(1):123-35
references.pmid: 26619986
references.citation: ACS Nano. 2009 Oct 27;3(10):3103-9
references.pmid: 19746929
references.citation: Chem Rev. 2010 Nov 10;110(11):6595-663
references.pmid: 20831177
references.citation: J Am Chem Soc. 2006 Mar 29;128(12):4146-54
references.pmid: 16551124
references.citation: Phys Rev B Condens Matter. 1988 Jan 15;37(2):785-789
references.pmid: 9944570
references.citation: J Phys Chem Lett. 2013 Feb 7;4(3):524-30
references.pmid: 26281749
references.citation: Angew Chem Int Ed Engl. 2006 Sep 4;45(35):5822-5
references.pmid: 16865765