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Journal of Materials Science
Erschienen in: Journal of Materials Science 9/2018

11.01.2018 | Computation

Effects of thiophene substituents on hole-transporting properties of dipolar chromophores for perovskite solar cells

verfasst von: Jianyu Cui, Wei Rao, Weixia Hu, Zemin Zhang, Wei Shen, Ming Li, Rongxing He

Erschienen in: Journal of Materials Science | Ausgabe 9/2018

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Abstract

We present a theoretical investigation of thiophene substituent effects on the electrochemical properties of dipolar chromophores (TCNE, TCNE22 and TCNE24) as hole-transporting materials (HTMs) in perovskite solar cells (PSCs). Herein, the material properties in crystalline phases are explored by using the first-principle calculations combined with Marcus theory. The results show that the increased number of thiophene substituents for TCNE, TCNE22 and TCNE24 results in a redshift of the absorption spectrum (27–46 nm). Furthermore, both TCNE22 and TCNE24 have maximum absorption peaks at a wavelength of 400 nm. Most importantly, the molecular planarity is improved effectively, which generates strong intermolecular face-to-face π–π packing interaction. The higher hole mobility of TCNE24 (2.069 × 10−1 cm2 V−1 s−1) with four thiophene substituents is obtained due to the face-to-face π–π packing. The new designed TCNE24 not only has excellent spectral property, but also has strong hole mobility. Therefore, TCNE24 is a promising organic small-molecule HTMs. Our work provides theoretical guidance for designing higher-performance HTMs in PSCs.
Vorheriger Artikel Thermally stable and strong bulk Mg–MgO in situ nanocomposites by reactive cryomilling and high-pressure consolidation
Nächster Artikel Planar impacts on nanocrystalline SiC: a comparison of different potentials

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Metadaten
Titel
Effects of thiophene substituents on hole-transporting properties of dipolar chromophores for perovskite solar cells
verfasst von
Jianyu Cui
Wei Rao
Weixia Hu
Zemin Zhang
Wei Shen
Ming Li
Rongxing He
Publikationsdatum
11.01.2018
Verlag
Springer US
Erschienen in
Journal of Materials Science / Ausgabe 9/2018
Print ISSN: 0022-2461
Elektronische ISSN: 1573-4803
DOI
https://doi.org/10.1007/s10853-017-1810-2

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