Designing of phenothiazine-based hole-transport materials with excellent photovoltaic properties for high-efficiency perovskite solar cells (PSCs)

Waqar Ali Zahid; Waqas Akram; Muhammad Fiaz Ahmad; Saleem Iqbal; Shaimaa A M Abdelmohsen; Meznah M Alanazi; Abraham Elmushyakhi; Ismail Hossain; Javed Iqbal

doi:10.1016/j.saa.2023.122774

Designing of phenothiazine-based hole-transport materials with excellent photovoltaic properties for high-efficiency perovskite solar cells (PSCs)

Spectrochim Acta A Mol Biomol Spectrosc. 2023 Oct 5:298:122774. doi: 10.1016/j.saa.2023.122774. Epub 2023 Apr 26.

Authors

Waqar Ali Zahid¹, Waqas Akram¹, Muhammad Fiaz Ahmad², Saleem Iqbal³, Shaimaa A M Abdelmohsen⁴, Meznah M Alanazi⁴, Abraham Elmushyakhi⁵, Ismail Hossain⁶, Javed Iqbal⁷

Affiliations

¹ Department of Chemistry, University of Agriculture, Faisalabad 38000, Pakistan.
² Department of Chemistry, University of Education, Lahore, Pakistan.
³ Department of Chemical Engineering, Wah Engineering College, University of Wah, Wah Cantt 47040, Pakistan. Electronic address: saleem.iqbal@hotmail.com.
⁴ Department of Physics, College of Science, Princess Nourah bint Abdulrahman University, P.O. Box 84428, Riyadh 11671, Saudi Arabia.
⁵ Department of Mechanical Engineering, College of Engineering, Northern Border University, Arar, Saudi Arabia.
⁶ School of Natural Sciences and Mathematics, Ural Federal University, Yekaterinburg 620000, Russia.
⁷ Department of Chemistry, University of Agriculture, Faisalabad 38000, Pakistan. Electronic address: javedkhattak79@gmail.com.

PMID: 37120955
DOI: 10.1016/j.saa.2023.122774

Abstract

In this study, a series of highly efficient organic hole-transporting materials (HTMs) were designed using Schiff base chemistry by modifying a phenothiazine-based core with triphenylamine through end-capped acceptor engineering via thiophene linkers. The designed HTMs (AZO1-AZO5) exhibited superior planarity and greater attractive forces, making them ideal for accelerated hole mobility. They also showed deeper HOMO energy levels (-5.41 eV to -5.28 eV) and smaller energy band gaps (2.22 eV to 2.72 eV), which improved charge transport behavior, open-circuit current, fill factor, and power conversion efficiency of perovskite solar cells (PSCs). The dipole moments and solvation energies of the HTMs revealed their high solubility, making them suitable for the fabrication of multilayered films. The designed HTMs showed tremendous enhancements in power conversion efficiency (26.19 % to 28.76 %) and open-circuit voltage (1.43 V to 1.56 V), with higher absorption wavelength than the reference molecule (14.43 %). Overall, the Schiff base chemistry-driven design of thiophene-bridged end-capped acceptor HTMs is highly effective in enhancing the optical and electronic properties of perovskite solar cells.

Keywords: Hole transport materials; Materials; Organic solar cells; Perovskite solar cells.