A Promising Candidate with D-A-A-A architecture as an efficient sensitizer for dye-densitized solar cells

Li Na Yang; Hong Yan Zhou; Ping Ping Sun; Shi Lu Chen; Ze Sheng Li

doi:10.1002/cphc.201402745

A Promising Candidate with D-A-A-A architecture as an efficient sensitizer for dye-densitized solar cells

Li Na Yang, Hong Yan Zhou, Ping Ping Sun, Shi Lu Chen^*, Ze Sheng Li

^*Corresponding author for this work

School of Chemistry and Chemical Engineering

Beijing Institute of Technology

Research output: Contribution to journal › Article › peer-review

12 Citations (Scopus)

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 Dye1 with a structure of D-A- A-A is superior to the typical C218 dye in various key aspects, including the maximum absorption (λ_max = 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 (ΔG_inject= 1.35 eV)/dye regeneration (ΔG_regen = 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.

Original language	English
Pages (from-to)	601-606
Number of pages	6
Journal	ChemPhysChem
Volume	16
Issue number	3
DOIs	https://doi.org/10.1002/cphc.201402745
Publication status	Published - 23 Feb 2015

Keywords

Charge carrier injection
Charge transfer
Dyes/pigments
Dyesensitized solar cells
Power sources

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Yang, L. N., Zhou, H. Y., Sun, P. P., Chen, S. L., & Li, Z. S. (2015). A Promising Candidate with D-A-A-A architecture as an efficient sensitizer for dye-densitized solar cells. ChemPhysChem, 16(3), 601-606. https://doi.org/10.1002/cphc.201402745

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title = "A Promising Candidate with D-A-A-A architecture as an efficient sensitizer for dye-densitized 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 Dye1 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 {\AA}/0.818 e-/ 4.41 {\AA}), 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.",

keywords = "Charge carrier injection, Charge transfer, Dyes/pigments, Dyesensitized solar cells, Power sources",

author = "Yang, {Li Na} and Zhou, {Hong Yan} and Sun, {Ping Ping} and Chen, {Shi Lu} and Li, {Ze Sheng}",

note = "Publisher Copyright: {\textcopyright} 2015 Wiley-VCH Verlag GmbH & Co. KGaA.",

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AU - Yang, Li Na

AU - Zhou, Hong Yan

AU - Sun, Ping Ping

AU - Chen, Shi Lu

AU - Li, Ze Sheng

PY - 2015/2/23

Y1 - 2015/2/23

N2 - 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 Dye1 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.

AB - 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 Dye1 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.

KW - Charge carrier injection

KW - Charge transfer

KW - Dyes/pigments

KW - Dyesensitized solar cells

KW - Power sources

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A Promising Candidate with D-A-A-A architecture as an efficient sensitizer for dye-densitized solar cells

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