Tuning the optoelectronic properties of acridine-triphenylamine (ACR-TPA) based novel hole transporting material for high efficiency perovskite and organic solar cell

Alvina Rasool; Beriham Basha; Abraham Elmushyakhi; Ismail Hossain; Attiq Ur Rehman; Muhammad Ans

doi:10.1016/j.jmgm.2023.108526

Tuning the optoelectronic properties of acridine-triphenylamine (ACR-TPA) based novel hole transporting material for high efficiency perovskite and organic solar cell

J Mol Graph Model. 2023 Sep:123:108526. doi: 10.1016/j.jmgm.2023.108526. Epub 2023 May 24.

Authors

Alvina Rasool¹, Beriham Basha², Abraham Elmushyakhi³, Ismail Hossain⁴, Attiq Ur Rehman⁵, Muhammad Ans⁶

Affiliations

¹ Department of Chemistry, University of Agriculture, Faisalabad, 38000, Pakistan.
² Department of Physics, College of Sciences, Princess Nourah Bint Abdulrahman University, P.O. Box 84428, Riyadh, 11671, Saudi Arabia.
³ Department of Mechanical Engineering, College of Engineering, Northern Border University, Arar, Saudi Arabia.
⁴ School of Natural Sciences and Mathematics, Ural Federal University, Yekaterinburg, 620000, Russia.
⁵ Department of Physics, University of Agriculture, Faisalabad, 38000, Pakistan.
⁶ Department of Chemistry, University of Agriculture, Faisalabad, 38000, Pakistan. Electronic address: ansbhatti24@gmail.com.

PMID: 37263156
DOI: 10.1016/j.jmgm.2023.108526

Abstract

In this research, five distinct small donor molecules (designated as ACR-TPA-X1, ACR-TPA-X2, ACR-TPA-X3, ACR-TPA-X4, ACR-TPA-X5) are constructed by replacing the methoxy groups on both sides of the model molecule (ACR-TPA-R) with thiophene bridged acceptor moieties. We have used the B3LYP/6-31G (d,p) model for our computational studies. Our model molecule's morphological alteration has resulted in a lowered E_g of 1.77-2.51 eV as compared to model (ACR-TPA-R=3.84 eV). ACR-TPA-X2 investigated the λ_max at 776 nm. ACR-TPA-X4 was found to be most miscible with dichloromethane (DCM). The greatest V_OC(1.21 eV) was observed in ACR-TPA-X1. Among all of the variants, ACR-TPA-X1 had the highest PCE (23.42%). It was found that ACR-TPA-X4 had the highest electron mobility (0.00370 eV) and ACR-TPA-X5 had the highest hole mobility (0.00324 eV) of all the materials examined. The findings prove the worth of the methods used, paving the way for the development of effective 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

Acridines*
Amines*
Calcium Compounds
Electrons

Substances

Acridines
perovskite
Amines
Calcium Compounds