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Accurate estimation of the photoelectric conversion efficiency of a series of anthracene-based organic dyes for dye-sensitized solar cells

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Abstract

Photoelectric conversion efficiency (PCE) is one of the crucial indicators to determine the overall performance of dye-sensitized solar cells (DSSCs), and accurate estimation of PCE is a feasible strategy for developing high-performance DSSC devices. In this contribution, we strategically designed a series of anthracene-based organic dyes 1–4 by introducing different π-bridge or auxiliary acceptor groups. Their photovoltaic properties were explored by first-principles calculations coupled with the normal model and improved normal model. It is found that the introduction of an electron-rich thieno[3,2-b]thiophene-based π-spacer in dye 2 induces a blue-shift of the maximum absorption band with respect to dye 1, while the inclusion of an electron-deficient diketopyrrolopyrrole-based π-bridge in dye 3 and a thieno[3,4-b]pyrazine-based auxiliary acceptor in dye 4 can remarkably extend the optical absorption into the 550–650 nm region. In addition, the open-circuit voltage (VOC), short-circuit photocurrent density (JSC), fill factor (FF) and the corresponding PCE (η) were evaluated by the improved normal model. The estimated results of dye 1 (VOC = 757 mV, JSC = 14.63 mA cm−2, FF = 0.85, and η = 9.41%) reproduce very well the experimentally available data (VOC = 760 mV, JSC = 14.25 mA cm−2, FF = 0.75, and η = 8.08%), suggesting that the improved normal model is an accurate and general method to predict the photoelectric properties of organic dyes. More importantly, dyes 3 and 4 are predicted to exhibit extremely high PCEs of over 32%, both of which are expected to be potential candidates as metal-free organic dyes applied in DSSCs.

Graphical abstract: Accurate estimation of the photoelectric conversion efficiency of a series of anthracene-based organic dyes for dye-sensitized solar cells

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Article information


Submitted
01 Nov 2019
Accepted
19 Dec 2019
First published
23 Dec 2019

J. Mater. Chem. C, 2020, Advance Article
Article type
Paper

Accurate estimation of the photoelectric conversion efficiency of a series of anthracene-based organic dyes for dye-sensitized solar cells

P. Heng, L. Mao, X. Guo, L. Wang and J. Zhang, J. Mater. Chem. C, 2020, Advance Article , DOI: 10.1039/C9TC05967A

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