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Youness Khaddam, Speaker at Catalysis Conferences
University of Moulay Ismail, Morocco
Title : New small non-fullerene acceptors based on?-dithiophenetetrathiafulvalene with A-D-A structure for high-performance organic solar cells application


In this work, we designed five new non-fullerene acceptor molecules (D1-D5) by end-group modification of the A-D-A type reference molecule DTTTF-T(C11) which used as donors in organic solar cells (OSCs). Different parameters like planarity, frontier molecular orbitals (FMOs), light-harvesting efficiencies electron and hole reorganization energies, binding energies, dipole moments, open-circuit voltage (Voc), transition density matrix (TDM) analysis, absorption properties and fill factors (FF), etc. of reference and proposed derivatives were calculated using Density Functional Theory (DFT) and time-dependent DFT (TD-DFT) based computational methodologies. Shorter bandgaps, redshifted absorption, lower excitation and binding energies, decreased reorganization energies, and shorter bandgaps all highlight the improved charge transfer capabilities of the designed structures relative to R. Additionally; they showed good dipole moment and light-harvesting efficiency (LHE). Higher LHE values of developed molecules indicated that they were more effective at capturing light to create charge carriers. Therefore, using these newly created compounds in the active layer of organic solar cells may be the best option (OSCs).
Keywords: DTTTF-T(C11); A-D-A structure; DFT/TD-DFT; OSCs.