title: Photoactive layer based on T-shaped benzimidazole dyes used for solar cell: from photoelectric properties to molecular design.
abstract: Three benzimidazole-based organic dyes, possessing the same triphenylamine donors and cyanoacrylic acid acceptors with the bithiophene π-bridges combined in different nuclear positions of benzimidazole, were investigated in the utility of dye-sensitizer solar cells. The structure, molecular orbital and energy, absorption spectra and some important parameters (such as light harvesting efficiency (LHE), electron injection driving force, the electron injection time, chemical reactivity parameters, vertical dipole moment as well as interaction models of dye-I2) were obtained according to Newns-Anderson model and DFT calculation. The process and strength of charge transfer and separation were visualized with charge different density and index of spatial extent (S, D and Δq). Current work paid attention to the new T-shaped dyes to reveal the relation between the structure and photoelectric performance. Furthermore, nine dyes (substitution of alkyl chains and π-bridges) have been designed and characterized to screen promising sensitizer candidates with excellent photo-electronic properties.
authors.affiliation: College of Science, Northeast Forestry University, Harbin 150040, Heilongjiang, China.
authors.forename: Beibei
authors.initials: B
authors.lastname: Xu
authors.affiliation: College of Science, Northeast Forestry University, Harbin 150040, Heilongjiang, China.
authors.forename: Yuanzuo
authors.initials: Y
authors.lastname: Li
authors.affiliation: Beijing Key Laboratory for Magneto-Photoelectrical Composite and Interface Science, School of Mathematics and Physics, University of Science and Technology Beijing, Beijing, 100083, China.|Department of Physics, Liaoning University, Shenyang, 110036, Liaoning, China.
authors.forename: Peng
authors.initials: P
authors.lastname: Song
authors.affiliation: Department of Physics, Liaoning University, Shenyang, 110036, Liaoning, China.
authors.forename: Fengcai
authors.initials: F
authors.lastname: Ma
authors.affiliation: Beijing Key Laboratory for Magneto-Photoelectrical Composite and Interface Science, School of Mathematics and Physics, University of Science and Technology Beijing, Beijing, 100083, China.|Department of Physics, Liaoning University, Shenyang, 110036, Liaoning, China.|Beijing National Laboratory for Condensed Matter Physics, Beijing Key Laboratory for Nanomaterials and Nanodevices, Institute of Physics, Chinese Academy of Sciences, Beijing, 100190, People's Republic of China.
authors.forename: Mengtao
authors.initials: M
authors.lastname: Sun