Journal of Materials Science

, Volume 53, Issue 9, pp 6626–6636 | Cite as

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

  • Jianyu Cui
  • Wei Rao
  • Weixia Hu
  • Zemin Zhang
  • Wei Shen
  • Ming Li
  • Rongxing He


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 ππ 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 ππ 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.



We acknowledge generous financial support from the Natural Science Foundation of China (21173169) and the Program for Innovation Team Building at Institutions of Higher Education in Chongqing (CXTDX201601011).

Compliance with ethical standards

Conflicts of interest

The authors declare no competing financial interest.

Supplementary material

10853_2017_1810_MOESM1_ESM.doc (66 kb)
Supplementary material 1 (DOC 66 kb)


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Authors and Affiliations

  1. 1.Key Laboratory of Luminescence and Real-Time Analytical Chemistry (Southwest University), Ministry of Education, College of Chemistry and Chemical EngineeringSouthwest UniversityChongqingChina

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