Approach toward Low Energy Loss in Symmetrical Nonfullerene Acceptor Molecules Inspired by Insertion of Different π-Spacers for Developing Efficient Organic Solar Cells

Faseh Ur Rehman; Muhammad Waqas; Muhammad Imran; Mahmoud A A Ibrahim; Javed Iqbal; Rasheed Ahmad Khera; N M A Hadia; Sameerah I Al-Saeedi; Mohamed Shaban

doi:10.1021/acsomega.3c05665

Approach toward Low Energy Loss in Symmetrical Nonfullerene Acceptor Molecules Inspired by Insertion of Different π-Spacers for Developing Efficient Organic Solar Cells

ACS Omega. 2023 Nov 10;8(46):43792-43812. doi: 10.1021/acsomega.3c05665. eCollection 2023 Nov 21.

Authors

Affiliations

¹ Department of Chemistry, University of Agriculture, Faisalabad 38000, Pakistan.
² Chemistry Department, Faculty of Science, King Khalid University, P.O. Box 9004, Abha 61413, Saudi Arabia.
³ Chemistry Department, Faculty of Science, Minia University, Minia 61519, Egypt.
⁴ School of Health Sciences, University of KwaZulu-Natal, Westville Campus, Durban 4000, South Africa.
⁵ Physics Department, College of Science, Jouf University, P.O. Box 2014, Sakaka 72388, Al-Jouf, Saudi Arabia.
⁶ Department of Chemistry, Collage of Science, Princess Nourah Bint Abdulrahman University, P.O.Box 84428, Riyadh 11671, Saudi Arabia.
⁷ Department of Physics, Faculty of Science, Islamic University of Madinah, Madinah 42351, Saudi Arabia.
⁸ Nanophotonics and Applications (NPA) Lab, Physics Department, Faculty of Science, Beni-Suef University, Beni-Suef 62514, Egypt.

Abstract

In this quantum approach, by adding bridge/π-spacer fragments between the donor and acceptor parts of a newly constructed DF-PCIC (A-D-A type) molecule, it is the aim to improve the photovoltaic characteristics of organic solar cells (OSCs). After π-spacer insertion into the reference molecule (DF-R), six new molecules (DF-M1 to DF-M6) were designed. The optoelectronic attributes of newly inspected molecules were theoretically calculated using MPW1PW91/6-31G(d,p) level of theory. All newly proposed molecules possessed a lower band gap (E_g), a higher value of absorption, lower reorganization energy, greater dipole moment, and lower energies of excitations than the DF-R molecule. The frontier molecular orbital study proclaimed that the DF-M1 molecule has the lowest band gap of 1.62 eV in comparison to the 2.41 eV value of DF-R. Absorption properties represented that DF-M1 and DF-M2 molecules show the highest absorption values of up to 1006 and 1004 nm, respectively, in the near-infrared region. Regarding the reorganization energy, DF-M2 has the lowest value of λ_e (0.0683896 eV) and the lowest value of λ_h (0.1566471 eV). DF-M2 and DF-M5 manifested greater dipole moments with the values of 5.514665 and 7.143434 D, respectively. The open circuit voltage (V_OC) of all the acceptors was calculated with J61, a donor complex. DF-M4 and DF-M6 molecules showed higher values of V_OC and fill factor than the DF-R molecule. Based on the given results, it was supposed that all the newly presented molecules might prove themselves to be better than the reference and thus might be of great interest to experimentalists. Thus, they are suggested to be used to develop proficient OSC devices with improved photovoltaic prospects in the near future.