Photophysical Properties of BODIPY Derivatives for the Implementation of Organic Solar Cells: A Computational Approach.

ABSTRACT: Solar cells based on organic compounds are a proven emergent alternative to conventional electrical energy generation. Here, we provide a computational study of power conversion efficiency optimization of boron dipyrromethene (BODIPY) derivatives by means of their associated open-circuit voltage, short-circuit density, and fill factor. In doing so, we compute for the derivatives' geometrical structures, energy levels of frontier molecular orbitals, absorption spectra, light collection efficiencies, and exciton binding energies via density functional theory (DFT) and time-dependent (TD)-DFT calculations. We fully characterize four D-π-A (BODIPY) molecular systems of high efficiency and improved J _sc that are well suited for integration into bulk heterojunction (BHJ) organi

SUBMITTER: Madrid-Usuga D 

PROVIDER: S-EPMC8829925 | biostudies-literature | 2022 Feb

REPOSITORIES: biostudies-literature