title: Theoretical study of carbazole-triphenylamine-based dyes for dye-sensitized solar cells.
abstract: Three carbazole-triphenylamine-based dyes (D1, D2, D3) are designed. The geometries, electronic structures, and electronic absorption spectra of these dyes are studied by DFT and TD-DFT. The calculated geometries indicate that these dyes are all noncoplanar, which can help to inhibit the close intermolecular π-π aggregation effectively. The LUMO and HOMO energy levels of these dyes can be ensuring positive effect on the process of electron injection and dye regeneration. The trend of the calculated HOMO-LUMO gaps nicely compares with the spectral data. The calculated results of these dyes demonstrate that these dyes can be used as potential sensitizers for TiO(2) nanocrystalline solar cells.
authors.affiliation: State Key Laboratory of Electronic Thin Films and Integrated Devices, School of Microelectronics and Solid-State Electronics, University of Electronic Science and Technology of China, Chengdu 610054, PR China. cyjia@uestc.edu.cn
authors.forename: Chunyang
authors.initials: C
authors.lastname: Jia
authors.forename: Zhongquan
authors.initials: Z
authors.lastname: Wan
authors.forename: Jiaqiang
authors.initials: J
authors.lastname: Zhang
authors.forename: Zi
authors.initials: Z
authors.lastname: Li
authors.forename: Xiaojun
authors.initials: X
authors.lastname: Yao
authors.forename: Yu
authors.initials: Y
authors.lastname: Shi
mesh_terms: D000042:Absorption; D000588:Amines / Q000737:chemistry*; D000814:Aniline Compounds / Q000737:chemistry*; D002227:Carbazoles / Q000737:chemistry*; D004396:Coloring Agents / Q000737:chemistry*; D004583:Electrons; D008956:Models, Chemical; D008958:Models, Molecular; D008968:Molecular Conformation; D011789:Quantum Theory; D012993:Solar Energy; D013816:Thermodynamics
chemical_list: D000588:Amines; D000814:Aniline Compounds; D002227:Carbazoles; D004396:Coloring Agents; C041514:carbazole