Diphenylamine-based hole-transporting materials for excessive-overall performance perovskite solar cells: Insights from DFT calculations

Farzad Arjomandi Rad; Mehdi D Esrafili

doi:10.1016/j.jmgm.2023.108560

Diphenylamine-based hole-transporting materials for excessive-overall performance perovskite solar cells: Insights from DFT calculations

J Mol Graph Model. 2023 Nov:124:108560. doi: 10.1016/j.jmgm.2023.108560. Epub 2023 Jul 4.

Authors

Farzad Arjomandi Rad¹, Mehdi D Esrafili²

Affiliations

¹ Department of Chemistry, Bonab Branch, Islamic Azad University, Bonab, Iran; Department of Chemistry, Faculty of Basic Sciences, University of Maragheh, Maragheh, Iran. Electronic address: f.arjomandirad@bonabiau.ac.ir.
² Department of Chemistry, Faculty of Basic Sciences, University of Maragheh, Maragheh, Iran. Electronic address: esrafili@maragheh.ac.ir.

PMID: 37423020
DOI: 10.1016/j.jmgm.2023.108560

Abstract

Density functional theory calculations were employed to identify the ability of some diphenylamine-based hole-transporting materials (HTMs) for use in top-performance perovskite solar cells. The effects of donor/acceptor electron groups and the new π-bridge section in the three-part of structures were investigated thoroughly. The results indicated that adding electron-withdrawing functional groups such as CN in the phenylazo-indol moiety and substituting electron donor groups such as CH₃ in the NH₂ hydrogen atoms of the diphenylamine section can cause higher power conversion light-harvesting efficiency in new HTMs. Also, the replacement of thieno [3,2-b] benzothiophene as a part of the π bridge with the phenyl group according to the optical and electronic structure properties improves the efficiency of the new phenylazoindole derivatives.

Keywords: DFT; Diphenylamine; Electron donor groups; Hole; Perovskite; Transporting materials (HTMs).

MeSH terms

Calcium Compounds*
Density Functional Theory
Diphenylamine*
Electronics

Substances

perovskite
Diphenylamine
Calcium Compounds