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) organic solar cells as electron-donor materials in the active layer. Our results are twofold: we found that molecular complexes with a structural isoxazoline ring exhibit a higher power conversion efficiency (PCE), a useful result for improving the BHJ current, and, on the other hand, by considering the molecular systems as electronacceptor materials, with P3HT as the electron donor in the active layer, we found a high PCE compound favorability with a pyrrolidine ring in its structure, in contrast to the molecular systems built with an isoxazoline ring. The theoretical characterization of the electronic properties of the BODIPY derivatives provided here, computed with a combination of ab initio methods and quantum models, can be readily applied to other sets of molecular complexes to hierarchize optimal power conversion efficiency.

Cell Uptake of Steroid-BODIPY Conjugates and Their Internalization Mechanisms: Cancer Theranostic Dyes

“…These properties can be modulated by appropriate chemical tuning of the chromophore [ 1 , 5 ]. BODIPY derivatives have found a broad range of applications as chemo-sensors [ 6 , 7 , 8 , 9 ], logic gates [ 10 , 11 , 12 ], energy transfer cassettes [ 13 , 14 , 15 ], and sensitized solar cells [ 16 , 17 , 18 , 19 ]. They have also been used as fluorescent agents to label a variety of different ligands, including proteins [ 20 , 21 ], DNA [ 22 , 23 ], carbohydrates and lipids [ 24 , 25 ], peptides [ 26 , 27 ], and steroid hormones [ 28 , 29 , 30 ].…”

Recent advances on visible light bodipys and related difluoroborane structures-based photoinitiating systems

“…Bodipys are extensively used as fluorescent dyes for bioimaging, chemosensing and photodynamic therapy. [283,284] Bodipys are also used in organic electronics such as light-absorbing materials for dye-sensitized solar cells, [285][286][287] chromophores for nonlinear optical applications, [288,289] or as light-emitting materials for organic light-emitting diodes [290][291][292][293] [85,294,295] More recently, bodipys were also used as molecular rotors enabling to monitor two-photon polymerization using fluorescence lifetime measurements. [296] These points will not be discussed in this review.…”