Designing of banana shaped chromophores via molecular engineering of terminal groups to probe photovoltaic behavior of organic solar cell materials

Saeed Ahmed; Iram Irshad; Saima Nazir; Salma Naz; Muhammad Adnan Asghar; Saad M Alshehri; Saifullah Bullo; Muhammed Lamin Sanyang

doi:10.1038/s41598-023-39496-6

Designing of banana shaped chromophores via molecular engineering of terminal groups to probe photovoltaic behavior of organic solar cell materials

Sci Rep. 2023 Sep 12;13(1):15064. doi: 10.1038/s41598-023-39496-6.

Authors

Saeed Ahmed^{1

2}, Iram Irshad^{2

3}, Saima Nazir^{4

5}, Salma Naz^{2

3}, Muhammad Adnan Asghar⁶, Saad M Alshehri⁷, Saifullah Bullo⁸, Muhammed Lamin Sanyang⁹

Affiliations

¹ Department of Pharmaceutical Sciences, University of Milan, Via Venezian 21, 20133, Milan, Italy.
² Institute of Chemistry, Khwaja Fareed University of Engineering and Information Technology, Rahim Yar Khan, 64200, Pakistan.
³ Centre for Theoretical and Computational Research, Khwaja Fareed University of Engineering and Information Technology, Rahim Yar Khan, 64200, Pakistan.
⁴ Nawaz Sharif Medical College, University of Gujrat, Gujrat, Pakistan.
⁵ Institute of Biological Sciences, Khwaja Fareed University of Engineering and Information Technology, Rahim Yar Khan, 64200, Pakistan.
⁶ Department of Chemistry, Division of Science and Technology, University of Education Lahore, Lahore, Pakistan.
⁷ Department of Chemistry, College of Science, King Saud University, Riyadh, Saudi Arabia.
⁸ Department of Human and Rehabilitation Sciences, Begum Nusrat Bhutto Women University, Sukkur Sindh, Pakistan.
⁹ Directorate of Research and Consultancy, University of The Gambia, Kanifing Campus, MDI Road, P.O Box 3530, Serekunda, The Gambia. m.sanyang@utg.edu.gm.

Abstract

To meet the rising requirement of photovoltaic compounds for modernized hi-tech purpose, we designed six new molecules (DTPD1-DTPD6) from banana shaped small fullerene free chromophore (DTPR) by structural tailoring at terminal acceptors. Frontier molecular orbitals (FMOs), density of states (DOS), open circuit voltage (V_oc), transition density matrix (TDM) analysis, optical properties, reorganization energy value of hole and electron were determined utilizing density function theory (DFT) and time-dependent density function theory (TD-DFT) approaches, to analyze photovoltaic properties of said compounds. Band gap contraction (∆E = 2.717-2.167 eV) accompanied by larger bathochromic shift (λ_max = 585.490-709.693 nm) was observed in derivatives contrary to DTPR. The FMOs, DOS and TDMs investigations explored that central acceptor moiety played significant role for charge transformation. The minimum binding energy values for DTPD1-DTPD6 demonstrated the higher exciton dissociation rate with greater charge transferal rate than DTPR, which was further endorsed by TDM and DOS analyses. A comparable V_oc (1.49-2.535 V) with respect to the HOMO_PBDBT-LUMO_acceptor for entitled compounds was investigated. In a nutshell, all the tailored chromophores can be considered as highly efficient compounds for promising OSCs with a good V_oc response.