Theoretical investigation of benzodithiophene-based donor molecules in organic solar cells: from structural optimization to performance metrics.

ABSTRACT: Achieving high power conversion efficiency (PCE) remains a significant challenge in the advancement of organic solar cells (OSCs). In the field of organic photovoltaics (OPVs), considerable progress has been made in optimizing molecular structures to improve the PCE. However, innovative material design strategies specifically aimed at enhancing PCE are still needed. Here, we have designed BDTS-2DPP-based molecules and propose a molecular design approach to develop donor materials that can significantly improve the PCE of OSCs. Density functional theory (DFT) and time-dependent DFT (TD-DFT) methods have been adopted in both gas and solvent phases. Our newly designed molecule M1 shows the highest absorption value (λ _max = 846 nm), highest electron reorganization energy (

SUBMITTER: Kazim Abbas Naqvi SM 

PROVIDER: S-EPMC11413623 | biostudies-literature | 2024 Sep

REPOSITORIES: biostudies-literature