Quantum Modification of Indacenodithieno[3,2- b]thiophene-Based Non-fullerene Acceptor Molecules for Organic Solar Cells of High Efficiency

Fahed A Aloufi; Riyadh F Halawani; Bassem Jamoussi; Amira K Hajri; Nesrine Zahi

doi:10.1021/acsomega.2c07975

Quantum Modification of Indacenodithieno[3,2- b]thiophene-Based Non-fullerene Acceptor Molecules for Organic Solar Cells of High Efficiency

ACS Omega. 2023 Jun 7;8(24):21425-21437. doi: 10.1021/acsomega.2c07975. eCollection 2023 Jun 20.

Authors

Fahed A Aloufi¹, Riyadh F Halawani¹, Bassem Jamoussi², Amira K Hajri³, Nesrine Zahi^{4

5}

Affiliations

¹ Department of Environment, Faculty of Environmental Sciences, King Abdulaziz University, Jeddah 21589, Saudi Arabia.
² Department of Environmental Science, Faculty of Meteorology, Environment and Arid Land Agriculture, King Abdulaziz University, P.O. Box 80207, Jeddah 21589, Saudi Arabia.
³ Department of Chemistry, Alwajh College, University of Tabuk, Tabuk 47512, Saudi Arabia.
⁴ Applied College, Huraymila, Imam Mohammad Ibn Saud Islamic University (IMSIU), Riyadh 11564, Saudi Arabia.
⁵ Thermal and Energetic Systems Studies Laboratory (LESTE), National Engineering School of Monastir (ENIM), University of Monastir, Monastir 5000, Tunisia.

Abstract

In order to enhance the efficacy of organic solar cells, six new three-dimensional small donor molecules (IT-SM1 to IT-SM6) have been computationally designed by modifying the peripheral acceptors of the reference molecule (IT-SMR). The frontier molecular orbitals revealed that IT-SM2 to IT-SM5 had a smaller band gap (E_gap) than IT-SMR. They also had smaller excitation energies (E_x) and exhibited a bathochromic shift in their absorption maxima (λ_max) when compared to IT-SMR. In both the gas and chloroform phases, IT-SM2 had the largest dipole moment. IT-SM2 also had the best electron mobility, while IT-SM6 had the best hole mobility owing to their smallest reorganization energy for electron (0.1127 eV) and hole (0.0907 eV) mobility, respectively. The analyzed donor molecules' open-circuit voltage (V_OC) indicated that all of these proposed molecules had greater V_OC and fill factor (FF) values than the IT-SMR molecule. In accordance with the evidence of this work, the altered molecules can seem to be quite proficient for usage by experimentalists and have prospective use in future in the manufacture of organic solar cells with improved photovoltaic properties.