Issue 40, 2023

Theoretical calculations and experimental investigation toward the π-conjugated modulation in arylamine derivative-based hole transporting materials for perovskite solar cells

Abstract

Excellent hole transporting materials (HTMs) are beneficial to promote the performance of perovskite solar cells (PSCs). Herein, starting from the modulation of the π-conjugated groups of carbazole-diphenylamine derivatives, HTMs CY1 and CY2 were designed and investigated using density functional theory and Marcus theory. Theoretical simulations show that CY1 and CY2 exhibit appropriate HOMO/LUMO energy levels, small recombination energy, good optical properties and molecular stability. Compared with CY1, CY2 with a larger π-conjugated group on its side chain can yield a higher hole mobility and better charge separation. The experimental results confirm that CY2 in PSCs exhibits superior properties such as good hole transporting ability, good film morphology, and efficient charge extraction and dissociation at perovskite/HTM inerfaces. Therefore, a PSC device with CY2 yields a higher efficiency than those of CY1- and Spiro-OMeTAD-based devices. Hence, the results demonstrate that the strategy of the extended π–π conjugation on a side chain is a practicable approach to design potential HTMs for application in PSCs.

Graphical abstract: Theoretical calculations and experimental investigation toward the π-conjugated modulation in arylamine derivative-based hole transporting materials for perovskite solar cells

Supplementary files

Article information

Article type
Paper
Submitted
18 Jul 2023
Accepted
18 Sep 2023
First published
19 Sep 2023

Phys. Chem. Chem. Phys., 2023,25, 27151-27160

Theoretical calculations and experimental investigation toward the π-conjugated modulation in arylamine derivative-based hole transporting materials for perovskite solar cells

C. Wu, R. Wang, J. Qi, X. Chen, F. Wu and X. Liu, Phys. Chem. Chem. Phys., 2023, 25, 27151 DOI: 10.1039/D3CP03409G

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements