Designing of anthracene-arylamine hole transporting materials for organic and perovskite solar cells

Alvina Rasool; Muhammad Ans; Lamia Abu El Maati; Shaimaa A M Abdelmohsen; Badriah M Alotaibi; Javed Iqbal

doi:10.1016/j.jmgm.2023.108464

Designing of anthracene-arylamine hole transporting materials for organic and perovskite solar cells

J Mol Graph Model. 2023 Jul:122:108464. doi: 10.1016/j.jmgm.2023.108464. Epub 2023 Apr 13.

Authors

Alvina Rasool¹, Muhammad Ans¹, Lamia Abu El Maati², Shaimaa A M Abdelmohsen³, Badriah M Alotaibi³, Javed Iqbal⁴

Affiliations

¹ Department of Chemistry, University of Agriculture, Faisalabad, 38000, Pakistan.
² Department of Physics, College of Science, Princess Nourah bint Abdulrahman University, P.O. Box 84428, Riyadh, 11671, Saudi Arabia. Electronic address: lmahmed@pnu.edu.sa.
³ Department of Physics, College of Science, Princess Nourah bint Abdulrahman University, P.O. Box 84428, Riyadh, 11671, Saudi Arabia.
⁴ Department of Chemistry, University of Agriculture, Faisalabad, 38000, Pakistan; Department of Physics, College of Science, Princess Nourah bint Abdulrahman University, P.O. Box 84428, Riyadh, 11671, Saudi Arabia.

PMID: 37087884
DOI: 10.1016/j.jmgm.2023.108464

Abstract

This study focuses on the creation of 5 small donor molecules (A102W1-A102W5) by substituting the one-sided methoxy group of model (A102R) with different thiophene bridged acceptor moieties. B3LYP/6-31**G (d,p) model has been employed for computational analysis. The best miscibility was found for A102W3 in dichloromethane (DCM) solvent, where its λ_max was also found to be at 753 nm, its E_g was found to be 1.55 eV as well as dipole moment in DCM was 21.47 D. The percentage of PCE among all the variants was greatest for A102W2 (25.31%). The electron reorganization energy shown by A102W4 was 0.00470 eV, whereas the hole reorganization energy investigated in A102W2 was 0.00586 eV representing their maximum electron and hole mobility respectively amongst all. Results validate the value of specified techniques, opening a new door to create efficient small donors for OSCs and HTMs for PSCs.

Keywords: Hole transport materials (HTM); Perovskite solar cells; Small donor molecules; TD-DFT.

Publication types

Research Support, Non-U.S. Gov't

MeSH terms

Amines*
Anthracenes*
Calcium Compounds
Methylene Chloride

Substances

perovskite
anthracene
Amines
Anthracenes
Calcium Compounds
Methylene Chloride