Boosting the Performance of Diketopyrrolopyrrole-Triphenylamine-Based Organic Solar Cells via π-Linker Engineering

The design and development of novel and efficient donor-π-acceptor (D-π-A) type conjugated systems has attracted substantial interest in the field of organic electronics owing to their intriguing properties. In this paper, we have designed seven new and efficient D-π-A type conjugated systems (M1-M7) by a variety of π-linkers with triphenylamine (TPA) as the electron donor and diphenyldiketopyrrolopyrrole (DPP) as the electron acceptor using density functional theory (DFT) formalism for organic solar cells (OSCs). The π-linker has been substituted between the donor and acceptor for efficient electron transfer. Here, our primary focus is on narrowing the highest occupied molecular orbital-lowest unoccupied molecular orbital gaps, electronic transition, charge transfer rate, reorganization energies, and the theoretical power conversion efficiencies (PCEs). Our study reveals that the designed compounds exhibit excellent charge transfer rates. The absorption properties of the compounds have been examined using the time-dependent density functional theory (TD-DFT) method. The TD-DFT study shows that compound M2 possesses the highest absorption maxima with a maximum bathochromic shift. For a better understanding of the electron transport process of our designed compounds, we have designed donor/acceptor (D/A) blends, and each of the developed blends (FREA/M1-M7) can encourage charge carrier separation. According to the photovoltaic performance of the D/A blends, compound FREA-M2, which has a theoretical PCE of 16.53%, is the most appealing choice for use in OSCs. We expect that by thoroughly examining the relationship between structure, characteristics, and performance, this work will serve as a roadmap for future research and development of TPA-DPP-based photovoltaic materials.