Designation of efficient diketopyrrolopyrrole based non-fullerene acceptors for OPVs: DFT study

• Published in: Materials chemistry and physics 2024-11, Vol.327, p.129871, Article 129871
• Main Authors: UrRehman, Shafiq, Laraib, Mubashra, Shahzadi, Tania, Bibi, Shamsa, Khan, Samreen Gul, Jia, Ran
• Format: Article
• Language: English
• Subjects: Density functional theory; Diketopyrrolopyrrole (DPP) based acceptors; Fill factor; Open circuit voltage; Organic solar cells
• ISSN: 0254-0584
• DOI: 10.1016/j.matchemphys.2024.129871

In this theoretical research, four distinct acceptor molecules (M-M3) having structural configuration A2-D-π-A1-π-D-A2 have been designed through terminal acceptor and linker alteration. The DFT-based approach B3LYP/6–31 G (d, p) has been used to study the photovoltaic properties of designed molecules. A number of characteristics of these molecules have been assessed comprehensively. The designed molecules M-M3 have exhibited lower energy gap (1.56–1.63 eV) as compared to the reference molecule (Eg = 1.70eV). A red shift in absorption was observed for all the molecules (λmax = 964 –1005 nm) as compared to the reference molecule (λmax = 693 nm). Nearly identical outcomes from density of states and frontier molecular orbitals for all the altered molecules show that electron density is evenly dispersed across the entire molecules. Additionally, their slightly greater dipole moment and smaller excitation energy as compared to reference molecule are responsible for their remarkable charge transfer because of better separation of electron-hole pair (exciton). Calculating open circuit voltage of the examined acceptor molecules with respect to P113 donor have revealed that all the newly proposed molecules M-M3 exhibit higher VOC (1.25–1.36 eV) and FF. The results of this study imply that the fabrication of solar cells using these designed acceptor molecules may result in high photovoltaic yield. [Display omitted] •Four novel diketopyrrolopyrrole based acceptor molecules (M-M3) were proposed.•All the molecules were analyzed computationally by Gaussian 09 using DFT.•Designed molecules exhibited lower band gap and a bathochromic shift in λmax.•Designed molecules show raised open circuit voltage and FF.