title: The electronic structure engineering of organic dye sensitizers for solar cells: The case of JK derivatives.
abstract: The design and development of novel dye sensitizers are effective method to improve the performance of dye-sensitized solar cells (DSSCs) because dye sensitizers have significant influence on photo-to-current conversion efficiency. In the procedure of dye sensitizer design, it is very important to understand how to tune their electronic structures and related properties through the substitution of electronic donors, acceptors, and conjugated bridges in dye sensitizers. Here, the electronic structures and excited-state properties of organic JK dye sensitizers are calculated by using density functional theory (DFT) and time dependent DFT methods. Based upon the calculated results, we investigated the role of different electronic donors, acceptors, and π-conjugated bridges in the modification of electronic structures, absorption properties, as well as the free energy variations for electron injection and dye regeneration. In terms of the analysis of transition configurations and molecular orbitals, the effective chromophores which are favorable for electron injection in DSSCs are addressed. Meanwhile, considering the absorption spectra and free energy variation, the promising electronic donors, π-conjugated bridges, and acceptors are presented to design dye sensitizers.
authors.affiliation: State Key Laboratory of Advanced Processing and Recycling of Non-ferrous Metals, Lanzhou University of Technology, Lanzhou, Gansu 730050, China; School of Sciences, Lanzhou University of Technology, Lanzhou, Gansu 730050, China. Electronic address: zhcrxy@lut.cn.
authors.forename: Cai-Rong
authors.initials: CR
authors.lastname: Zhang
authors.affiliation: School of Sciences, Lanzhou University of Technology, Lanzhou, Gansu 730050, China.
authors.forename: Jin-Gang
authors.initials: JG
authors.lastname: Ma
authors.affiliation: Gansu Computing Center, Lanzhou, Gansu 730030, China.
authors.forename: Jian-Wu
authors.initials: JW
authors.lastname: Zhe
authors.affiliation: Gansu Computing Center, Lanzhou, Gansu 730030, China.
authors.forename: Neng-Zhi
authors.initials: NZ
authors.lastname: Jin
authors.affiliation: Gansu Computing Center, Lanzhou, Gansu 730030, China.
authors.forename: Yu-Lin
authors.initials: YL
authors.lastname: Shen
authors.affiliation: State Key Laboratory of Advanced Processing and Recycling of Non-ferrous Metals, Lanzhou University of Technology, Lanzhou, Gansu 730050, China.
authors.forename: You-Zhi
authors.initials: YZ
authors.lastname: Wu
authors.affiliation: State Key Laboratory of Advanced Processing and Recycling of Non-ferrous Metals, Lanzhou University of Technology, Lanzhou, Gansu 730050, China; School of Sciences, Lanzhou University of Technology, Lanzhou, Gansu 730050, China.
authors.forename: Yu-Hong
authors.initials: YH
authors.lastname: Chen
authors.affiliation: Department of Physics, Lanzhou City University, Lanzhou, Gansu 730070, China.
authors.forename: Zi-Jiang
authors.initials: ZJ
authors.lastname: Liu
authors.affiliation: College of Physics and Electronic Engineering, Northwest Normal University, Lanzhou, Gansu 730070, China.
authors.forename: Hong-Shan
authors.initials: HS
authors.lastname: Chen
keywords: Absorption spectra; Density functional theory; Dye sensitized solar cells; Electronic structures; Organic dye sensitizers