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Issue 35, 2017
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Influence of π-bridge conjugation on the electrochemical properties within hole transporting materials for perovskite solar cells

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Abstract

Hole transporting materials (HTMs) play an important role in most efficient perovskite solar cells (PSCs). In particular, donor-π-bridge-donor type oligomers (D-π-D) have been explored extensively as alternative and economical HTMs. In the present work, a series of triphenylamine-based derivatives as alternatives to the expensive Spiro-OMeTAD were explored by using first-principles calculations combined with the Marcus theory. The electronic structures, optical properties and hole mobilities of all the molecules were investigated to reveal the relationship between their charge-transport properties and the π-bridge conjugation. The HOMO levels decrease with the extension of the π-bridge conjugation length, which may lead to higher open-circuit voltages. Moreover, we employed a quantum mechanical (QM) methodology to estimate the carrier mobility for organic crystals. Specifically, an orientation function μΦ (V, λ, r, θ, γ; Φ) is first applied to quantitatively evaluate the overall carrier mobility of HTMs in PSCs. The theoretically calculated results validate that this model predicts the hole mobility of HTMs correctly. More importantly, it is revealed that enhancing the π-bridge conjugation in HTMs can improve the hole mobility, which will definitely improve the performance of PSCs. We hope that our theoretical investigation will offer a reliable calculation method to estimate the charge-transport properties of novel HTMs applied in perovskite solar cells.

Graphical abstract: Influence of π-bridge conjugation on the electrochemical properties within hole transporting materials for perovskite solar cells

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Supplementary files

Article information


Submitted
06 Jun 2017
Accepted
13 Aug 2017
First published
14 Aug 2017

Nanoscale, 2017,9, 12916-12924
Article type
Paper

Influence of π-bridge conjugation on the electrochemical properties within hole transporting materials for perovskite solar cells

W. Hu, Z. Zhang, J. Cui, W. Shen, M. Li and R. He, Nanoscale, 2017, 9, 12916
DOI: 10.1039/C7NR04026A

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