End-capped engineering of Quinoxaline core-based non-fullerene acceptor materials with improved power conversion efficiency

Sajjad Ali; Muhammad Salim Akhter; Muhammad Waqas; Hira Zubair; Haq Nawaz Bhatti; Ahmed Mahal; Ahmed M Shawky; Anas Alkhouri; Rasheed Ahmad Khera

doi:10.1016/j.jmgm.2023.108699

End-capped engineering of Quinoxaline core-based non-fullerene acceptor materials with improved power conversion efficiency

J Mol Graph Model. 2024 Mar:127:108699. doi: 10.1016/j.jmgm.2023.108699. Epub 2023 Dec 23.

Authors

Sajjad Ali¹, Muhammad Salim Akhter², Muhammad Waqas¹, Hira Zubair¹, Haq Nawaz Bhatti¹, Ahmed Mahal³, Ahmed M Shawky⁴, Anas Alkhouri⁵, Rasheed Ahmad Khera⁶

Affiliations

¹ Department of Chemistry, University of Agriculture, Faisalabad, 38000, Pakistan.
² Department of Chemistry, College of Science, University of Bahrain, P. O. Box 32028, Bahrain.
³ Department of Medical Biochemical Analysis, College of Health Technology, Cihan University-Erbil, Erbil, Kurdistan Region, Iraq.
⁴ Science and Technology Unit (STU), Umm Al-Qura University, Makkah, 21955, Saudi Arabia.
⁵ College of Pharmacy, Cihan University-Erbil, Erbil, Kurdistan Region, Iraq.
⁶ Department of Chemistry, University of Agriculture, Faisalabad, 38000, Pakistan. Electronic address: rasheedahmadkhera@yahoo.com.

PMID: 38150839
DOI: 10.1016/j.jmgm.2023.108699

Abstract

Improving the light-harvesting efficiency and boosting open circuit voltage are crucial challenges for enhancing the efficiency of organic solar cells. This work introduces seven new molecules (SA1-SA7) to upgrade the optoelectronic and photovoltaic properties of Q-C-F molecule-based solar cells. All recently designed molecules have the same alkyl-substituted Quinoxaline core and CPDT donor but vary in the end-capped acceptor subunits. All the investigated molecules have revealed superior properties than the model (R) by having absorbance ranging from 681 nm to 782 nm in the gaseous medium while 726 nm-861 nm in chloroform solvent, with the lowest band gap ranging from 1.91 to 2.19 eV SA1 molecule demonstrated the highest λ_max (861 nm) in chloroform solvent and the lowest band gap (1.91 eV). SA2 molecule has manifested highest dipole moment (4.5089 D), lower exciton binding energy in gaseous (0.33 eV) and chloroform solvent (0.47 eV), and lower charge mobility of hole (0.0077693) and electron (0.0042470). At the same time, SA7 showed the highest open circuit voltage (1.56 eV) and fill factor (0.9166) due to solid electron-pulling acceptor moieties. From these supportive outcomes, it is inferred that our computationally investigated molecules may be promising candidates to be used in advanced versions of OSCs in the upcoming period.

Keywords: End capped modification; Fill factor (FF); Open circuit voltage (V(OC)); Photovoltaic properties.

Publication types

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

MeSH terms

Chloroform*
Electrons
Gases
Quinoxalines*
Solvents

Substances

Quinoxalines
Chloroform
Gases
Solvents