title: A promising candidate with D-A-A-A architecture as an efficient sensitizer for dye-sensitized solar cells.
abstract: A series of metal-free organic dyes with electron-rich (D) and electron-deficient units (A) as π linkers have been studied theoretically by means of density functional theory (DFT) and time-dependent DFT calculations to explore the effects of π spacers on the optical and electronic properties of triphenylamine dyes. The results show that Dye 1 with a structure of D-A-A-A is superior to the typical C218 dye in various key aspects, including the maximum absorption (λmax =511 nm), the charge-transfer characteristics (D/Δq/t is 5.49 Å/0.818 e(-) /4.41 Å), the driving force for charge-carrier injection (ΔGinject =1.35 eV)/dye regeneration (ΔGregen =0.27 eV), and the lifetime of the first excited state (τ=3.1 ns). It is thus proposed to be a promising candidate in dye-sensitized solar cell applications.
authors.affiliation: Key Laboratory of Cluster Science of Ministry of Education, Beijing Key Laboratory of Photoelectronic/Electrophotonic Conversion Materials, Beijing Key Laboratory for Chemical Power Source and Green Catalysis, School of Chemistry, Beijing Institute of Technology, Beijing 100081 (China).
authors.forename: Li-Na
authors.initials: LN
authors.lastname: Yang
authors.forename: Hong-Yan
authors.initials: HY
authors.lastname: Zhou
authors.forename: Ping-Ping
authors.initials: PP
authors.lastname: Sun
authors.forename: Shi-Lu
authors.initials: SL
authors.lastname: Chen
authors.forename: Ze-Sheng
authors.initials: ZS
authors.lastname: Li
keywords: charge carrier injection; charge transfer; dye-sensitized solar cells; dyes/pigments; power sources