title: DFT and TDDFT study on the electronic structure and photoelectrochemical properties of dyes derived from cochineal and lac insects as photosensitizer for dye-sensitized solar cells.
abstract: Essential parameters related to the photoelectrochemical properties, such as ground state geometries, electronic structures, oxidation potential and electron driving force, of cochineal insect dyes were investigated by DFT and TDDFT at the B3LYP/6-31+G(d,p) level of the theory. The results show that the major charge flow dynamic for all dyes is the HOMO→LUMO transition. The bi-coordinated binding mode, in which the dye uses one carboxyl- and hydroxyl oxygen bound to Ti(IV), is found for all dye-TiO(2) systems. Additionally, the doubly bi-coordinated binding mode in which the dye used both carboxyl groups bound to two Ti(IV) is also possible due to high energy distribution occupied at anchoring groups. This study highlights that most of these insect dyes can be good photosensitizers in dye-sensitized solar cells based on their strong binding to the TiO(2) surface, good computed excited state oxidation potential and thermodynamically favored electron driving force.
authors.affiliation: Integrated Nanotechnology Research Center, Department of Physics, Faculty of Science, Khon Kaen University, Khon Kaen 40002, Thailand. wichien.sa@rmuti.ac.th
authors.forename: Wichien
authors.initials: W
authors.lastname: Sang-aroon
authors.forename: Seksan
authors.initials: S
authors.lastname: Laopha
authors.forename: Phrompak
authors.initials: P
authors.lastname: Chaiamornnugool
authors.forename: Sarawut
authors.initials: S
authors.lastname: Tontapha
authors.forename: Samarn
authors.initials: S
authors.lastname: Saekow
authors.forename: Vittaya
authors.initials: V
authors.lastname: Amornkitbamrung
mesh_terms: D000818:Animals; D002329:Carmine / Q000031:analogs & derivatives / Q000737:chemistry; D004396:Coloring Agents / Q000737:chemistry*; D007313:Insecta / Q000378:metabolism*; D017319:Photosensitizing Agents / Q000737:chemistry*; D010860:Pigments, Biological / Q000737:chemistry*; D012993:Solar Energy
chemical_list: D004396:Coloring Agents; D017319:Photosensitizing Agents; D010860:Pigments, Biological; D002329:Carmine