Fused ring pyrrolo[3, 2-b]pyrrole-based tilde-shaped acceptor molecules for highly efficient organic solar cells. (May 2023)

• Record Type: Journal Article
• Authors: Atiq, Kainat; Adnan, Muhammad; Muhammad, Shabbir; Hussain, Riaz; Irshad, Zobia; Khan, Muhammad Usman
• Is Part Of: Journal of physics and chemistry of solids. Volume 176(2023)
• Publication Date: 2023-05
• Subjects: Tilde shape -- Acceptor molecules -- Fused ring -- Pyrrolr-based materials -- Organic solar cells; Solids -- Periodicals; Solides -- Périodiques; Solids; Periodicals; 530.41
• DOI: 10.1016/j.jpcs.2023.111228
• Languages: English
• ISSNs: 0022-3697

Abstract

Abstract: Tilde-shaped materials based on pyrrolo [3, 2- b ]pyrrole (PP) have attracted a lot of interest as potential acceptors for organic solar cells (OSCs) because of their wide range of energy levels, high absorption efficiency, and three-dimensional (3D) charge transport properties. Herein, we have effectively developed and characterized tilde-shaped PPIC-based acceptor materials (RK1-RK7) using PP as the central-core unit to probe their optical and optoelectronic characteristics. These engineered tilde-shaped (RK1-RK7) materials displayed deeper HOMO levels and more significant extinction coefficients, likely to provide improved phase separation morphology while blend formation. The complete theoretical characterization of these molecules (RK1-RK7) and reference (R) has been achieved using advanced quantum chemical approaches. In addition, density functional theory (DFT) and time-dependent (TD-DFT) simulations have explored the photophysical and optoelectronic properties. Optical properties, frontier molecular orbital (FMO), light harvesting efficiency (LHE), the density of states (DOS), open-circuit voltages, reorganization energy of holes and electrons, and transition density matrix (TDM) have all been studied in these substances. RK4 has an absorption maximum ( λ max ) at 783.47 nm and an optical band gap minimum of 0.87 eV. The mechanism of extraordinary charge shifting at the donor-acceptor interface was also revealed by a detailed investigation of RK4/PTB7-Th. Our proposed approach is the key backbone to construct efficient molecules for OSCs. Graphical abstract: Graphical abstract: We have effectively developed and characterized tilde-shaped PPIC-based acceptor materials (RK1-RK7) using PP as the central-core unit to probe their optical and optoelectronic characteristics. These engineered tilde-shaped (RK1-RK7) materials displayed deeper HOMO levels and more significant extinction coefficients, likely to provide improved phase separation morphology while blend formation. Image 1 Highlights: Tilde-shaped acceptors (RK1-RK7) are designed for organic solar cells. Improved and near-infrared absorption and narrower bandgaps are observed. These tilde-shaped (RK1-RK7) presented a good electron/hole reorganizational energy. These molecules (RK1-RK7) displayed enhanced optoelectronic characteristics as compared with reference R.