title: Theoretical investigation of phenothiazine-triphenylamine-based organic dyes with different π spacers for dye-sensitized solar cells.
abstract: Three phenothiazine-triphenylamine-based organic dyes (CD-1, CD-2 and CD-3) are designed based on the dye WD-8. The geometries, electronic structures, and electronic absorption spectra of these dyes before and after binding to TiO2 are studied by density functional theory (DFT) and time-dependent density functional theory (TD-DFT). The calculated geometries indicate that these dyes show good steric hindrance effect which is advantage to inhibit the close intermolecular π-π aggregation effectively. The lowest unoccupied molecular orbital (LUMO) and highest occupied molecular orbital (HOMO) energy levels of these dyes could ensure positive effect on the process of electron injection and dye regeneration. The simulated spectra of CD-1∼3 show better absorption than that of WD-8 in the low energy zone. All the calculated results demonstrate that these dyes could be used as potential sensitizers for DSSCs and show better performances than WD-8.
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.
authors.forename: Ximing
authors.initials: X
authors.lastname: Chen
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. Electronic address: cyjia@uestc.edu.cn.
authors.forename: Chunyang
authors.initials: C
authors.lastname: Jia
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.
authors.forename: Zhongquan
authors.initials: Z
authors.lastname: Wan
authors.affiliation: Beijing Spacecrafts, Beijing 100190, PR China.
authors.forename: Jiaqiang
authors.initials: J
authors.lastname: Zhang
authors.affiliation: State Key Laboratory of Applied Organic Chemistry, School of Chemistry and Chemical Engineering, Lanzhou University, Lanzhou 730000, PR China.
authors.forename: Xiaojun
authors.initials: X
authors.lastname: Yao
mesh_terms: D000814:Aniline Compounds / Q000737:chemistry*; D004396:Coloring Agents / Q000737:chemistry*; D011211:Electric Power Supplies; D004583:Electrons; D008958:Models, Molecular; D010640:Phenothiazines / Q000737:chemistry*; D012993:Solar Energy; D013056:Spectrophotometry, Ultraviolet
chemical_list: D000814:Aniline Compounds; D004396:Coloring Agents; D010640:Phenothiazines; C031637:phenothiazine
keywords: Density functional theory (DFT); Different π spacer; Dye-sensitized solar cells (DSSCs); Potential sensitizer; Starburst electron donor; Time-dependent density functional theory (TD-DFT)